5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C23H18F3NO2 — CID 45280465

IUPAC5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3C(F)(F)F)cc1CC2
InChIInChI=1S/C23H18F3NO2/c1-29-17-10-8-14-6-7-15-12-16(9-11-18(15)22(28)19(14)13-17)27-21-5-3-2-4-20(21)23(24,25)26/h2-5,8-13,27H,6-7H2,1H3
InChIKeyKINZTRDZXQTGRR-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.79
Rot. Bonds3

About 5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280465) has the molecular formula C23H18F3NO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280465
Molecular FormulaC23H18F3NO2
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3C(F)(F)F)cc1CC2
InChIInChI=1S/C23H18F3NO2/c1-29-17-10-8-14-6-7-15-12-16(9-11-18(15)22(28)19(14)13-17)27-21-5-3-2-4-20(21)23(24,25)26/h2-5,8-13,27H,6-7H2,1H3
InChIKeyKINZTRDZXQTGRR-UHFFFAOYSA-N
XLogP5.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280465) is 5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3C(F)(F)F)cc1CC2.
What is the InChIKey of 5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is KINZTRDZXQTGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO2/c1-29-17-10-8-14-6-7-15-12-16(9-11-18(15)22(28)19(14)13-17)27-21-5-3-2-4-20(21)23(24,25)26/h2-5,8-13,27H,6-7H2,1H3.
What are the key properties of 5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 397.40 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).