6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one

C19H15ClF3NO2 — CID 118724958

IUPAC6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(C(F)(F)F)cc3C)c(=O)c2cc1Cl
InChIInChI=1S/C19H15ClF3NO2/c1-9-6-11(19(21,22)23)4-5-12(9)17-10(2)24-15-8-16(26-3)14(20)7-13(15)18(17)25/h4-8H,1-3H3,(H,24,25)
InChIKeyHSMFJBSXFMWNKV-UHFFFAOYSA-N
MW381.78 g/mol
LogP5.49
Rot. Bonds2

About 6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one

6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one (PubChem CID 118724958) has the molecular formula C19H15ClF3NO2 and a molecular weight of 381.78 g/mol. Its IUPAC name is 6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one
PubChem CID118724958
Molecular FormulaC19H15ClF3NO2
Molecular Weight381.78 g/mol
Exact Mass381.07
IUPAC Name6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(C(F)(F)F)cc3C)c(=O)c2cc1Cl
InChIInChI=1S/C19H15ClF3NO2/c1-9-6-11(19(21,22)23)4-5-12(9)17-10(2)24-15-8-16(26-3)14(20)7-13(15)18(17)25/h4-8H,1-3H3,(H,24,25)
InChIKeyHSMFJBSXFMWNKV-UHFFFAOYSA-N
XLogP5.49
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.78
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one (CID 118724958) is 6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one is COc1cc2[nH]c(C)c(-c3ccc(C(F)(F)F)cc3C)c(=O)c2cc1Cl.
What is the InChIKey of 6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The InChIKey is HSMFJBSXFMWNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO2/c1-9-6-11(19(21,22)23)4-5-12(9)17-10(2)24-15-8-16(26-3)14(20)7-13(15)18(17)25/h4-8H,1-3H3,(H,24,25).
What are the key properties of 6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one has a molecular weight of 381.78 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methoxy-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 118724958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).