2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid

C30H22N2O2 — CID 76577072

IUPAC2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C30H22N2O2/c31-22-26(30(33)34)21-25-15-13-23(14-16-25)11-12-24-17-19-29(20-18-24)32(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-21H,(H,33,34)
InChIKeyQZBRCSFGVAKGJU-UHFFFAOYSA-N
MW442.52 g/mol
LogP7.32
Rot. Bonds7

About 2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid

2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 76577072) has the molecular formula C30H22N2O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
PubChem CID76577072
Molecular FormulaC30H22N2O2
Molecular Weight442.52 g/mol
Exact Mass442.17
IUPAC Name2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C30H22N2O2/c31-22-26(30(33)34)21-25-15-13-23(14-16-25)11-12-24-17-19-29(20-18-24)32(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-21H,(H,33,34)
InChIKeyQZBRCSFGVAKGJU-UHFFFAOYSA-N
XLogP7.32
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 57.32
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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid (CID 76577072) is 2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid is N#CC(=Cc1ccc(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is QZBRCSFGVAKGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O2/c31-22-26(30(33)34)21-25-15-13-23(14-16-25)11-12-24-17-19-29(20-18-24)32(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-21H,(H,33,34).
What are the key properties of 2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid?
2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 442.52 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76577072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).