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

C36H26N2O2 — CID 177431049

IUPAC(E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(/C=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C36H26N2O2/c37-26-31(36(39)40)25-30-21-18-28(24-35(30)29-10-4-1-5-11-29)17-16-27-19-22-34(23-20-27)38(32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-25H,(H,39,40)/b17-16-,31-25+
InChIKeyYKZAPMIMRYMKMC-WDDNHUHFSA-N
MW518.62 g/mol
LogP8.99
Rot. Bonds8

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

(E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 177431049) has the molecular formula C36H26N2O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
PubChem CID177431049
Molecular FormulaC36H26N2O2
Molecular Weight518.62 g/mol
Exact Mass518.20
IUPAC Name(E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(/C=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C36H26N2O2/c37-26-31(36(39)40)25-30-21-18-28(24-35(30)29-10-4-1-5-11-29)17-16-27-19-22-34(23-20-27)38(32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-25H,(H,39,40)/b17-16-,31-25+
InChIKeyYKZAPMIMRYMKMC-WDDNHUHFSA-N
XLogP8.99
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 58.99
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 (E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid (CID 177431049) is (E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid is N#C/C(=C\c1ccc(/C=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is YKZAPMIMRYMKMC-WDDNHUHFSA-N. The full InChI is InChI=1S/C36H26N2O2/c37-26-31(36(39)40)25-30-21-18-28(24-35(30)29-10-4-1-5-11-29)17-16-27-19-22-34(23-20-27)38(32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-25H,(H,39,40)/b17-16-,31-25+.
What are the key properties of (E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 518.62 g/mol, XLogP of 8.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 177431049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).