methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate

C19H17NO4S — CID 71538377

IUPACmethyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
SMILESCOC(=O)CC(C)Oc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C19H17NO4S/c1-13(11-18(21)23-2)24-17-9-5-15(6-10-17)19(22)14-3-7-16(8-4-14)20-12-25/h3-10,13H,11H2,1-2H3
InChIKeyXFAPAHSMJHHCKF-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.98
Rot. Bonds7

About methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate

methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate (PubChem CID 71538377) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
PubChem CID71538377
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
SMILESCOC(=O)CC(C)Oc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C19H17NO4S/c1-13(11-18(21)23-2)24-17-9-5-15(6-10-17)19(22)14-3-7-16(8-4-14)20-12-25/h3-10,13H,11H2,1-2H3
InChIKeyXFAPAHSMJHHCKF-UHFFFAOYSA-N
XLogP3.98
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one
CID 144556791
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008
5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid
CID 89471609
methyl 3-[4-(4-methylphenyl)phenoxy]butanoate
CID 43536216
ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate
CID 144556802
methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate
CID 152891758
methyl 3-(4-ethoxyphenoxy)butanoate
CID 43535934
methyl 3-(4-ethylphenoxy)butanoate
CID 43535962
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide
CID 71536403
2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid
CID 71536687
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate?
The IUPAC name of methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate (CID 71538377) is methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate.
What is the SMILES notation for methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate?
The canonical SMILES for methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate is COC(=O)CC(C)Oc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate?
The InChIKey is XFAPAHSMJHHCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-13(11-18(21)23-2)24-17-9-5-15(6-10-17)19(22)14-3-7-16(8-4-14)20-12-25/h3-10,13H,11H2,1-2H3.
What are the key properties of methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate?
methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate has a molecular weight of 355.42 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate is sourced from PubChem (CID 71538377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).