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

C22H16N2O2 — CID 27160378

IUPAC(E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H16N2O2/c23-16-18(22(25)26)15-17-11-13-21(14-12-17)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-15H,(H,25,26)/b18-15+
InChIKeyDTGGJUIFYJXAJI-OBGWFSINSA-N
MW340.38 g/mol
LogP5.15
Rot. Bonds5

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

(E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid (PubChem CID 27160378) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid
PubChem CID27160378
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name(E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H16N2O2/c23-16-18(22(25)26)15-17-11-13-21(14-12-17)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-15H,(H,25,26)/b18-15+
InChIKeyDTGGJUIFYJXAJI-OBGWFSINSA-N
XLogP5.15
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.15
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid (CID 27160378) is (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid is N#C/C(=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid?
The InChIKey is DTGGJUIFYJXAJI-OBGWFSINSA-N. The full InChI is InChI=1S/C22H16N2O2/c23-16-18(22(25)26)15-17-11-13-21(14-12-17)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-15H,(H,25,26)/b18-15+.
What are the key properties of (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid has a molecular weight of 340.38 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 27160378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).