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

C22H18ClNO2 — CID 45280749

IUPAC13-(2-chloroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3Cl)cc1CC2
InChIInChI=1S/C22H18ClNO2/c1-26-17-10-8-14-6-7-15-12-16(24-21-5-3-2-4-20(21)23)9-11-18(15)22(25)19(14)13-17/h2-5,8-13,24H,6-7H2,1H3
InChIKeyCKMOSVVHCJYVNV-UHFFFAOYSA-N
MW363.84 g/mol
LogP5.42
Rot. Bonds3

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

13-(2-chloroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280749) has the molecular formula C22H18ClNO2 and a molecular weight of 363.84 g/mol. Its IUPAC name is 13-(2-chloroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(2-chloroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280749
Molecular FormulaC22H18ClNO2
Molecular Weight363.84 g/mol
Exact Mass363.10
IUPAC Name13-(2-chloroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3Cl)cc1CC2
InChIInChI=1S/C22H18ClNO2/c1-26-17-10-8-14-6-7-15-12-16(24-21-5-3-2-4-20(21)23)9-11-18(15)22(25)19(14)13-17/h2-5,8-13,24H,6-7H2,1H3
InChIKeyCKMOSVVHCJYVNV-UHFFFAOYSA-N
XLogP5.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.84
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-(2-chloroanilino)-5-methoxytricyclo[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-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280749) is 13-(2-chloroanilino)-5-methoxytricyclo[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-methoxytricyclo[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-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3Cl)cc1CC2.
What is the InChIKey of 13-(2-chloroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is CKMOSVVHCJYVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2/c1-26-17-10-8-14-6-7-15-12-16(24-21-5-3-2-4-20(21)23)9-11-18(15)22(25)19(14)13-17/h2-5,8-13,24H,6-7H2,1H3.
What are the key properties of 13-(2-chloroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2-chloroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 363.84 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-chloroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).