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

C34H24N2O2 — CID 59721930

IUPAC(E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C34H24N2O2/c35-24-30(34(37)38)23-25-11-17-31(18-12-25)36(32-19-13-28(14-20-32)26-7-3-1-4-8-26)33-21-15-29(16-22-33)27-9-5-2-6-10-27/h1-23H,(H,37,38)/b30-23+
InChIKeyJSAOXHCJBLYJCD-JJKYIXSRSA-N
MW492.58 g/mol
LogP8.48
Rot. Bonds7

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

(E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid (PubChem CID 59721930) has the molecular formula C34H24N2O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid
PubChem CID59721930
Molecular FormulaC34H24N2O2
Molecular Weight492.58 g/mol
Exact Mass492.18
IUPAC Name(E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C34H24N2O2/c35-24-30(34(37)38)23-25-11-17-31(18-12-25)36(32-19-13-28(14-20-32)26-7-3-1-4-8-26)33-21-15-29(16-22-33)27-9-5-2-6-10-27/h1-23H,(H,37,38)/b30-23+
InChIKeyJSAOXHCJBLYJCD-JJKYIXSRSA-N
XLogP8.48
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 58.48
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-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid (CID 59721930) is (E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid is N#C/C(=C\c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid?
The InChIKey is JSAOXHCJBLYJCD-JJKYIXSRSA-N. The full InChI is InChI=1S/C34H24N2O2/c35-24-30(34(37)38)23-25-11-17-31(18-12-25)36(32-19-13-28(14-20-32)26-7-3-1-4-8-26)33-21-15-29(16-22-33)27-9-5-2-6-10-27/h1-23H,(H,37,38)/b30-23+.
What are the key properties of (E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid has a molecular weight of 492.58 g/mol, XLogP of 8.48, 7 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-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 59721930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).