5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid

C26H22N2O4 — CID 126054711

IUPAC5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C26H22N2O4/c1-17-8-10-23(18(2)12-17)28-25(29)21(15-27)13-20-9-11-24(22(14-20)26(30)31)32-16-19-6-4-3-5-7-19/h3-14H,16H2,1-2H3,(H,28,29)(H,30,31)/b21-13-
InChIKeySGFGHKFZEXNMOM-BKUYFWCQSA-N
MW426.47 g/mol
LogP5.13
Rot. Bonds7

About 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid

5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid (PubChem CID 126054711) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
PubChem CID126054711
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C26H22N2O4/c1-17-8-10-23(18(2)12-17)28-25(29)21(15-27)13-20-9-11-24(22(14-20)26(30)31)32-16-19-6-4-3-5-7-19/h3-14H,16H2,1-2H3,(H,28,29)(H,30,31)/b21-13-
InChIKeySGFGHKFZEXNMOM-BKUYFWCQSA-N
XLogP5.13
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.13
H-Bond Donors ≤ 52
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

2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 2261855
5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126061920
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid
CID 1278488
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126273197
methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2436617
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
(2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016979

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid (CID 126054711) is 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid is Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3)c(C(=O)O)c2)c(C)c1.
What is the InChIKey of 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid?
The InChIKey is SGFGHKFZEXNMOM-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-17-8-10-23(18(2)12-17)28-25(29)21(15-27)13-20-9-11-24(22(14-20)26(30)31)32-16-19-6-4-3-5-7-19/h3-14H,16H2,1-2H3,(H,28,29)(H,30,31)/b21-13-.
What are the key properties of 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid?
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid has a molecular weight of 426.47 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 126054711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).