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

C21H17NO2 — CID 6538174

IUPAC(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17NO2/c23-21(24)16-13-17-11-14-20(15-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H,(H,23,24)/b16-13+
InChIKeyTUXUJVDBDXGHMS-DTQAZKPQSA-N
MW315.37 g/mol
LogP5.25
Rot. Bonds5

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

(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid (PubChem CID 6538174) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid
PubChem CID6538174
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17NO2/c23-21(24)16-13-17-11-14-20(15-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H,(H,23,24)/b16-13+
InChIKeyTUXUJVDBDXGHMS-DTQAZKPQSA-N
XLogP5.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid (CID 6538174) is (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid?
The InChIKey is TUXUJVDBDXGHMS-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H17NO2/c23-21(24)16-13-17-11-14-20(15-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H,(H,23,24)/b16-13+.
What are the key properties of (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid?
(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid has a molecular weight of 315.37 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 6538174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).