3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one

C22H16ClNO2 — CID 15990235

IUPAC3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one
SMILESCOc1ccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C22H16ClNO2/c1-26-19-12-11-15(13-18(19)23)24-21-16-9-5-6-10-17(16)22(25)20(21)14-7-3-2-4-8-14/h2-13,24H,1H3
InChIKeyIHSLLCPRCFFVGN-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.53
Rot. Bonds4

About 3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one

3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one (PubChem CID 15990235) has the molecular formula C22H16ClNO2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one
PubChem CID15990235
Molecular FormulaC22H16ClNO2
Molecular Weight361.83 g/mol
Exact Mass361.09
IUPAC Name3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one
SMILESCOc1ccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C22H16ClNO2/c1-26-19-12-11-15(13-18(19)23)24-21-16-9-5-6-10-17(16)22(25)20(21)14-7-3-2-4-8-14/h2-13,24H,1H3
InChIKeyIHSLLCPRCFFVGN-UHFFFAOYSA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one (CID 15990235) is 3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one is COc1ccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one?
The InChIKey is IHSLLCPRCFFVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2/c1-26-19-12-11-15(13-18(19)23)24-21-16-9-5-6-10-17(16)22(25)20(21)14-7-3-2-4-8-14/h2-13,24H,1H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one?
3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one has a molecular weight of 361.83 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-2-phenylinden-1-one is sourced from PubChem (CID 15990235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).