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

C21H15ClFNO2 — CID 45279907

IUPAC13-(2-chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3Cl)cc2CCc2ccc(O)cc21
InChIInChI=1S/C21H15ClFNO2/c22-19-10-14(23)4-8-20(19)24-15-5-7-17-13(9-15)2-1-12-3-6-16(25)11-18(12)21(17)26/h3-11,24-25H,1-2H2
InChIKeyQAHWKXPZHLMREU-UHFFFAOYSA-N
MW367.81 g/mol
LogP5.26
Rot. Bonds2

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

13-(2-chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45279907) has the molecular formula C21H15ClFNO2 and a molecular weight of 367.81 g/mol. Its IUPAC name is 13-(2-chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(2-chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45279907
Molecular FormulaC21H15ClFNO2
Molecular Weight367.81 g/mol
Exact Mass367.08
IUPAC Name13-(2-chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3Cl)cc2CCc2ccc(O)cc21
InChIInChI=1S/C21H15ClFNO2/c22-19-10-14(23)4-8-20(19)24-15-5-7-17-13(9-15)2-1-12-3-6-16(25)11-18(12)21(17)26/h3-11,24-25H,1-2H2
InChIKeyQAHWKXPZHLMREU-UHFFFAOYSA-N
XLogP5.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.81
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-(2-chloro-4-fluoroanilino)-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-chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45279907) is 13-(2-chloro-4-fluoroanilino)-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-chloro-4-fluoroanilino)-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-chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(Nc3ccc(F)cc3Cl)cc2CCc2ccc(O)cc21.
What is the InChIKey of 13-(2-chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is QAHWKXPZHLMREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO2/c22-19-10-14(23)4-8-20(19)24-15-5-7-17-13(9-15)2-1-12-3-6-16(25)11-18(12)21(17)26/h3-11,24-25H,1-2H2.
What are the key properties of 13-(2-chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2-chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 367.81 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45279907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).