methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate

C22H21NO5S — CID 152891758

IUPACmethyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate
SMILESCOC(=O)CCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-27-21(25)13-10-19(24)3-2-14-28-20-11-6-17(7-12-20)22(26)16-4-8-18(9-5-16)23-15-29/h4-9,11-12H,2-3,10,13-14H2,1H3
InChIKeyUDOUSRRRFCGZJV-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.33
Rot. Bonds11

About methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate

methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate (PubChem CID 152891758) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate
PubChem CID152891758
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Namemethyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate
SMILESCOC(=O)CCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-27-21(25)13-10-19(24)3-2-14-28-20-11-6-17(7-12-20)22(26)16-4-8-18(9-5-16)23-15-29/h4-9,11-12H,2-3,10,13-14H2,1H3
InChIKeyUDOUSRRRFCGZJV-UHFFFAOYSA-N
XLogP4.33
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid
CID 157205772
7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide
CID 157198973
2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid
CID 123237285
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
methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
CID 71538377
5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319659
1-butoxy-4-isothiocyanatobenzene
CID 3496013
2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid
CID 71536687
(4-isothiocyanatophenyl) nonanoate
CID 175120906
methyl 3-(4-carbamoylphenoxy)propanoate
CID 28879864
methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate
CID 111337632
methyl 11-(4-phenyldiazenylphenoxy)undecanoate
CID 151541407

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate?
The IUPAC name of methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate (CID 152891758) is methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate.
What is the SMILES notation for methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate?
The canonical SMILES for methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate is COC(=O)CCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate?
The InChIKey is UDOUSRRRFCGZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-27-21(25)13-10-19(24)3-2-14-28-20-11-6-17(7-12-20)22(26)16-4-8-18(9-5-16)23-15-29/h4-9,11-12H,2-3,10,13-14H2,1H3.
What are the key properties of methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate?
methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate has a molecular weight of 411.48 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate is sourced from PubChem (CID 152891758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).