(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid

C17H13NO3 — CID 17370059

IUPAC(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H13NO3/c18-11-15(17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10-
InChIKeyYQASXVJGRZKXLK-GDNBJRDFSA-N
MW279.30 g/mol
LogP3.26
Rot. Bonds5

About (Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid

(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 17370059) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID17370059
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H13NO3/c18-11-15(17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10-
InChIKeyYQASXVJGRZKXLK-GDNBJRDFSA-N
XLogP3.26
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 167287450
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 21381973
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
CID 177387201
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7028674
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid (CID 17370059) is (Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid is N#C/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is YQASXVJGRZKXLK-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H13NO3/c18-11-15(17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10-.
What are the key properties of (Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 17370059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).