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

C24H20N2O2 — CID 71667418

IUPAC(E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H20N2O2/c25-16-22(24(27)28)15-19-11-13-23(14-12-19)26(17-20-7-3-1-4-8-20)18-21-9-5-2-6-10-21/h1-15H,17-18H2,(H,27,28)/b22-15+
InChIKeyHVZSJLIGRHWSJP-PXLXIMEGSA-N
MW368.44 g/mol
LogP4.88
Rot. Bonds7

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

(E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid (PubChem CID 71667418) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid
PubChem CID71667418
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Name(E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H20N2O2/c25-16-22(24(27)28)15-19-11-13-23(14-12-19)26(17-20-7-3-1-4-8-20)18-21-9-5-2-6-10-21/h1-15H,17-18H2,(H,27,28)/b22-15+
InChIKeyHVZSJLIGRHWSJP-PXLXIMEGSA-N
XLogP4.88
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(dibenzylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid (CID 71667418) is (E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid is N#C/C(=C\c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid?
The InChIKey is HVZSJLIGRHWSJP-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H20N2O2/c25-16-22(24(27)28)15-19-11-13-23(14-12-19)26(17-20-7-3-1-4-8-20)18-21-9-5-2-6-10-21/h1-15H,17-18H2,(H,27,28)/b22-15+.
What are the key properties of (E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid has a molecular weight of 368.44 g/mol, XLogP of 4.88, 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-(dibenzylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 71667418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).