3-(4-chloroanilino)-2-phenylinden-1-one

C21H14ClNO — CID 4138335

IUPAC3-(4-chloroanilino)-2-phenylinden-1-one
SMILESO=C1C(c2ccccc2)=C(Nc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H14ClNO/c22-15-10-12-16(13-11-15)23-20-17-8-4-5-9-18(17)21(24)19(20)14-6-2-1-3-7-14/h1-13,23H
InChIKeyDHNLBEMZYYHAJS-UHFFFAOYSA-N
MW331.80 g/mol
LogP5.52
Rot. Bonds3

About 3-(4-chloroanilino)-2-phenylinden-1-one

3-(4-chloroanilino)-2-phenylinden-1-one (PubChem CID 4138335) has the molecular formula C21H14ClNO and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-(4-chloroanilino)-2-phenylinden-1-one.

Molecular Properties

Compound Name3-(4-chloroanilino)-2-phenylinden-1-one
PubChem CID4138335
Molecular FormulaC21H14ClNO
Molecular Weight331.80 g/mol
Exact Mass331.08
IUPAC Name3-(4-chloroanilino)-2-phenylinden-1-one
SMILESO=C1C(c2ccccc2)=C(Nc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H14ClNO/c22-15-10-12-16(13-11-15)23-20-17-8-4-5-9-18(17)21(24)19(20)14-6-2-1-3-7-14/h1-13,23H
InChIKeyDHNLBEMZYYHAJS-UHFFFAOYSA-N
XLogP5.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.80
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-chloroanilino)-2-phenylinden-1-one?
The IUPAC name of 3-(4-chloroanilino)-2-phenylinden-1-one (CID 4138335) is 3-(4-chloroanilino)-2-phenylinden-1-one.
What is the SMILES notation for 3-(4-chloroanilino)-2-phenylinden-1-one?
The canonical SMILES for 3-(4-chloroanilino)-2-phenylinden-1-one is O=C1C(c2ccccc2)=C(Nc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 3-(4-chloroanilino)-2-phenylinden-1-one?
The InChIKey is DHNLBEMZYYHAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO/c22-15-10-12-16(13-11-15)23-20-17-8-4-5-9-18(17)21(24)19(20)14-6-2-1-3-7-14/h1-13,23H.
What are the key properties of 3-(4-chloroanilino)-2-phenylinden-1-one?
3-(4-chloroanilino)-2-phenylinden-1-one has a molecular weight of 331.80 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-2-phenylinden-1-one is sourced from PubChem (CID 4138335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).