[(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium

C22H19N2O2+ — CID 20732888

IUPAC[(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium
SMILESO=C(O)c1ccc(C(/C=[NH+]/c2ccccc2)=C\Nc2ccccc2)cc1
InChIInChI=1S/C22H18N2O2/c25-22(26)18-13-11-17(12-14-18)19(15-23-20-7-3-1-4-8-20)16-24-21-9-5-2-6-10-21/h1-16,23H,(H,25,26)/p+1/b19-15-,24-16+
InChIKeyLMSRBIPAWIBGJK-WOQKUCEHSA-O
MW343.41 g/mol
LogP3.32
Rot. Bonds6

About [(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium

[(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium (PubChem CID 20732888) has the molecular formula C22H19N2O2+ and a molecular weight of 343.41 g/mol. Its IUPAC name is [(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium.

Molecular Properties

Compound Name[(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium
PubChem CID20732888
Molecular FormulaC22H19N2O2+
Molecular Weight343.41 g/mol
Exact Mass343.14
IUPAC Name[(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium
SMILESO=C(O)c1ccc(C(/C=[NH+]/c2ccccc2)=C\Nc2ccccc2)cc1
InChIInChI=1S/C22H18N2O2/c25-22(26)18-13-11-17(12-14-18)19(15-23-20-7-3-1-4-8-20)16-24-21-9-5-2-6-10-21/h1-16,23H,(H,25,26)/p+1/b19-15-,24-16+
InChIKeyLMSRBIPAWIBGJK-WOQKUCEHSA-O
XLogP3.32
TPSA63.30 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium?
The IUPAC name of [(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium (CID 20732888) is [(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium.
What is the SMILES notation for [(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium?
The canonical SMILES for [(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium is O=C(O)c1ccc(C(/C=[NH+]/c2ccccc2)=C\Nc2ccccc2)cc1.
What is the InChIKey of [(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium?
The InChIKey is LMSRBIPAWIBGJK-WOQKUCEHSA-O. The full InChI is InChI=1S/C22H18N2O2/c25-22(26)18-13-11-17(12-14-18)19(15-23-20-7-3-1-4-8-20)16-24-21-9-5-2-6-10-21/h1-16,23H,(H,25,26)/p+1/b19-15-,24-16+.
What are the key properties of [(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium?
[(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium has a molecular weight of 343.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium is sourced from PubChem (CID 20732888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).