3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate

C144H120N8O36S4 — CID 162245326

IUPAC3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate
SMILESCC(COc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1)C(=O)O.CC(COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)O.COC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1.COC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.COC(=O)CCOc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1.COC(=O)CCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.COC(=O)COc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1.COC(=O)COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C19H17NO5.C19H17NO4S.2C18H15NO5.2C18H15NO4S.C17H13NO5.C17H13NO4S/c1-24-18(22)3-2-12-25-17-10-6-15(7-11-17)19(23)14-4-8-16(9-5-14)20-13-21;1-23-18(21)3-2-12-24-17-10-6-15(7-11-17)19(22)14-4-8-16(9-5-14)20-13-25;1-12(18(22)23)10-24-16-8-4-14(5-9-16)17(21)13-2-6-15(7-3-13)19-11-20;1-23-17(21)10-11-24-16-8-4-14(5-9-16)18(22)13-2-6-15(7-3-13)19-12-20;1-12(18(21)22)10-23-16-8-4-14(5-9-16)17(20)13-2-6-15(7-3-13)19-11-24;1-22-17(20)10-11-23-16-8-4-14(5-9-16)18(21)13-2-6-15(7-3-13)19-12-24;1-22-16(20)10-23-15-8-4-13(5-9-15)17(21)12-2-6-14(7-3-12)18-11-19;1-21-16(19)10-22-15-8-4-13(5-9-15)17(20)12-2-6-14(7-3-12)18-11-23/h2*4-11H,2-3,12H2,1H3;2-9,12H,10H2,1H3,(H,22,23);2-9H,10-11H2,1H3;2-9,12H,10H2,1H3,(H,21,22);2-9H,10-11H2,1H3;2*2-9H,10H2,1H3
InChIKeyZXGJUBMQMNNQIJ-UHFFFAOYSA-N
MW2666.83 g/mol
LogP26.00
Rot. Bonds56

About 3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate

3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate (PubChem CID 162245326) has the molecular formula C144H120N8O36S4 and a molecular weight of 2666.83 g/mol. Its IUPAC name is 3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate.

Molecular Properties

Compound Name3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate
PubChem CID162245326
Molecular FormulaC144H120N8O36S4
Molecular Weight2666.83 g/mol
Exact Mass2664.67
IUPAC Name3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate
SMILESCC(COc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1)C(=O)O.CC(COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)O.COC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1.COC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.COC(=O)CCOc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1.COC(=O)CCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.COC(=O)COc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1.COC(=O)COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C19H17NO5.C19H17NO4S.2C18H15NO5.2C18H15NO4S.C17H13NO5.C17H13NO4S/c1-24-18(22)3-2-12-25-17-10-6-15(7-11-17)19(23)14-4-8-16(9-5-14)20-13-21;1-23-18(21)3-2-12-24-17-10-6-15(7-11-17)19(22)14-4-8-16(9-5-14)20-13-25;1-12(18(22)23)10-24-16-8-4-14(5-9-16)17(21)13-2-6-15(7-3-13)19-11-20;1-23-17(21)10-11-24-16-8-4-14(5-9-16)18(22)13-2-6-15(7-3-13)19-12-20;1-12(18(21)22)10-23-16-8-4-14(5-9-16)17(20)13-2-6-15(7-3-13)19-11-24;1-22-17(20)10-11-23-16-8-4-14(5-9-16)18(21)13-2-6-15(7-3-13)19-12-24;1-22-16(20)10-23-15-8-4-13(5-9-15)17(21)12-2-6-14(7-3-12)18-11-19;1-21-16(19)10-22-15-8-4-13(5-9-15)17(20)12-2-6-14(7-3-12)18-11-23/h2*4-11H,2-3,12H2,1H3;2-9,12H,10H2,1H3,(H,22,23);2-9H,10-11H2,1H3;2-9,12H,10H2,1H3,(H,21,22);2-9H,10-11H2,1H3;2*2-9H,10H2,1H3
InChIKeyZXGJUBMQMNNQIJ-UHFFFAOYSA-N
XLogP26.00
TPSA609.96 Ų
H-Bond Donors2
H-Bond Acceptors46
Rotatable Bonds56
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002666.83
LogP ≤ 526.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate with MolForge

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Related Compounds

methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate
CID 152891758
2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid
CID 71536687
7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid
CID 157205772
methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
CID 71538377
2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid
CID 71536965
2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid
CID 123237285
7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide
CID 157198973
5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319659
5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319658
5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid
CID 89471609
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide
CID 71536407
4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one
CID 144556791

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate?
The IUPAC name of 3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate (CID 162245326) is 3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate.
What is the SMILES notation for 3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate?
The canonical SMILES for 3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate is CC(COc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1)C(=O)O.CC(COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)O.COC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1.COC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.COC(=O)CCOc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1.COC(=O)CCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.COC(=O)COc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1.COC(=O)COc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate?
The InChIKey is ZXGJUBMQMNNQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5.C19H17NO4S.2C18H15NO5.2C18H15NO4S.C17H13NO5.C17H13NO4S/c1-24-18(22)3-2-12-25-17-10-6-15(7-11-17)19(23)14-4-8-16(9-5-14)20-13-21;1-23-18(21)3-2-12-24-17-10-6-15(7-11-17)19(22)14-4-8-16(9-5-14)20-13-25;1-12(18(22)23)10-24-16-8-4-14(5-9-16)17(21)13-2-6-15(7-3-13)19-11-20;1-23-17(21)10-11-24-16-8-4-14(5-9-16)18(22)13-2-6-15(7-3-13)19-12-20;1-12(18(21)22)10-23-16-8-4-14(5-9-16)17(20)13-2-6-15(7-3-13)19-11-24;1-22-17(20)10-11-23-16-8-4-14(5-9-16)18(21)13-2-6-15(7-3-13)19-12-24;1-22-16(20)10-23-15-8-4-13(5-9-15)17(21)12-2-6-14(7-3-12)18-11-19;1-21-16(19)10-22-15-8-4-13(5-9-15)17(20)12-2-6-14(7-3-12)18-11-23/h2*4-11H,2-3,12H2,1H3;2-9,12H,10H2,1H3,(H,22,23);2-9H,10-11H2,1H3;2-9,12H,10H2,1H3,(H,21,22);2-9H,10-11H2,1H3;2*2-9H,10H2,1H3.
What are the key properties of 3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate?
3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate has a molecular weight of 2666.83 g/mol, XLogP of 26.00, 56 rotatable bonds, 2 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate is sourced from PubChem (CID 162245326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).