2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid

C24H18N2O2 — CID 71360380

IUPAC2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
SMILESN#CC(=CC=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H18N2O2/c25-18-20(24(27)28)9-7-8-19-14-16-23(17-15-19)26(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-17H,(H,27,28)
InChIKeyGGWRNMPYTNCJIV-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.70
Rot. Bonds6

About 2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid

2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid (PubChem CID 71360380) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
PubChem CID71360380
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
SMILESN#CC(=CC=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H18N2O2/c25-18-20(24(27)28)9-7-8-19-14-16-23(17-15-19)26(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-17H,(H,27,28)
InChIKeyGGWRNMPYTNCJIV-UHFFFAOYSA-N
XLogP5.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.70
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-cyano-3-(4-(dimethylamino)phenyl)prop-2-enoic acid
CID 1550166
2-Propenoic acid, 2-cyano-3-[4-(diphenylamino)phenyl]-
CID 27160378
2-Propenoic acid, 2-cyano-3-[4-(diethylamino)phenyl]-
CID 5376626
(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoic acid
CID 8272111
(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
CID 8272191
(E)-2-cyano-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
CID 19772866
(E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid
CID 19825479
(E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid
CID 71667414
(E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 71667415
(E)-3-[4-[bis(prop-2-ynyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 71667416
(E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 71667417
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid (CID 71360380) is 2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid is N#CC(=CC=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid?
The InChIKey is GGWRNMPYTNCJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2/c25-18-20(24(27)28)9-7-8-19-14-16-23(17-15-19)26(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-17H,(H,27,28).
What are the key properties of 2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid?
2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid has a molecular weight of 366.42 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 71360380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).