2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate

C24H17N2O4- — CID 7028674

IUPAC2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C24H18N2O4/c25-15-19(23(27)26-22-9-5-4-8-21(22)24(28)29)14-17-10-12-20(13-11-17)30-16-18-6-2-1-3-7-18/h1-14H,16H2,(H,26,27)(H,28,29)/p-1/b19-14+
InChIKeyITGXZCCLSIKOAD-XMHGGMMESA-M
MW397.41 g/mol
LogP3.17
Rot. Bonds7

About 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate

2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 7028674) has the molecular formula C24H17N2O4- and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID7028674
Molecular FormulaC24H17N2O4-
Molecular Weight397.41 g/mol
Exact Mass397.12
IUPAC Name2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C24H18N2O4/c25-15-19(23(27)26-22-9-5-4-8-21(22)24(28)29)14-17-10-12-20(13-11-17)30-16-18-6-2-1-3-7-18/h1-14H,16H2,(H,26,27)(H,28,29)/p-1/b19-14+
InChIKeyITGXZCCLSIKOAD-XMHGGMMESA-M
XLogP3.17
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(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]benzoate
CID 2435483
2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 7320807
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7476837
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 4673313
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6033826
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
(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 167287450
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 2371140

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 7028674) is 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate is N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is ITGXZCCLSIKOAD-XMHGGMMESA-M. The full InChI is InChI=1S/C24H18N2O4/c25-15-19(23(27)26-22-9-5-4-8-21(22)24(28)29)14-17-10-12-20(13-11-17)30-16-18-6-2-1-3-7-18/h1-14H,16H2,(H,26,27)(H,28,29)/p-1/b19-14+.
What are the key properties of 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 397.41 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 7028674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).