(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile

C17H13NO3 — CID 21142147

IUPAC(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)C(=O)c2ccccc2)ccc1O
InChIInChI=1S/C17H13NO3/c1-21-16-10-12(7-8-15(16)19)9-14(11-18)17(20)13-5-3-2-4-6-13/h2-10,19H,1H3/b14-9-
InChIKeyTZGGXAVMJNANBG-ZROIWOOFSA-N
MW279.30 g/mol
LogP3.19
Rot. Bonds4

About (Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile

(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 21142147) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
PubChem CID21142147
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)C(=O)c2ccccc2)ccc1O
InChIInChI=1S/C17H13NO3/c1-21-16-10-12(7-8-15(16)19)9-14(11-18)17(20)13-5-3-2-4-6-13/h2-10,19H,1H3/b14-9-
InChIKeyTZGGXAVMJNANBG-ZROIWOOFSA-N
XLogP3.19
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 696275
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile
CID 10215302
benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile
CID 91294929
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
N-(2-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 3361468
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476

Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (CID 21142147) is (Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)C(=O)c2ccccc2)ccc1O.
What is the InChIKey of (Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is TZGGXAVMJNANBG-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H13NO3/c1-21-16-10-12(7-8-15(16)19)9-14(11-18)17(20)13-5-3-2-4-6-13/h2-10,19H,1H3/b14-9-.
What are the key properties of (Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 279.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 21142147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).