4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid

C21H20N2O4 — CID 7970184

IUPAC4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H20N2O4/c1-2-3-12-27-19-10-4-15(5-11-19)13-17(14-22)20(24)23-18-8-6-16(7-9-18)21(25)26/h4-11,13H,2-3,12H2,1H3,(H,23,24)(H,25,26)/b17-13+
InChIKeyVVMBVGMBBMLNKN-GHRIWEEISA-N
MW364.40 g/mol
LogP4.11
Rot. Bonds8

About 4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid

4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 7970184) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID7970184
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H20N2O4/c1-2-3-12-27-19-10-4-15(5-11-19)13-17(14-22)20(24)23-18-8-6-16(7-9-18)21(25)26/h4-11,13H,2-3,12H2,1H3,(H,23,24)(H,25,26)/b17-13+
InChIKeyVVMBVGMBBMLNKN-GHRIWEEISA-N
XLogP4.11
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 7911825
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2792669
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2790014
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158
(E)-3-(4-butoxyphenyl)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 19175266
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 7970184) is 4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid is CCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is VVMBVGMBBMLNKN-GHRIWEEISA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-3-12-27-19-10-4-15(5-11-19)13-17(14-22)20(24)23-18-8-6-16(7-9-18)21(25)26/h4-11,13H,2-3,12H2,1H3,(H,23,24)(H,25,26)/b17-13+.
What are the key properties of 4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 364.40 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 7970184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).