13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C21H16ClNO2 — CID 45279908

IUPAC13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccccc3Cl)cc2CCc2ccc(O)cc21
InChIInChI=1S/C21H16ClNO2/c22-19-3-1-2-4-20(19)23-15-8-10-17-14(11-15)6-5-13-7-9-16(24)12-18(13)21(17)25/h1-4,7-12,23-24H,5-6H2
InChIKeySKBZKALYPRRXIL-UHFFFAOYSA-N
MW349.82 g/mol
LogP5.12
Rot. Bonds2

About 13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45279908) has the molecular formula C21H16ClNO2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45279908
Molecular FormulaC21H16ClNO2
Molecular Weight349.82 g/mol
Exact Mass349.09
IUPAC Name13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccccc3Cl)cc2CCc2ccc(O)cc21
InChIInChI=1S/C21H16ClNO2/c22-19-3-1-2-4-20(19)23-15-8-10-17-14(11-15)6-5-13-7-9-16(24)12-18(13)21(17)25/h1-4,7-12,23-24H,5-6H2
InChIKeySKBZKALYPRRXIL-UHFFFAOYSA-N
XLogP5.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.82
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45279908) is 13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(Nc3ccccc3Cl)cc2CCc2ccc(O)cc21.
What is the InChIKey of 13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is SKBZKALYPRRXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2/c22-19-3-1-2-4-20(19)23-15-8-10-17-14(11-15)6-5-13-7-9-16(24)12-18(13)21(17)25/h1-4,7-12,23-24H,5-6H2.
What are the key properties of 13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 349.82 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-chloroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45279908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).