6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

C23H17F3N2O3 — CID 67616883

IUPAC6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCOc1ccc2[nH]c(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)c(C)c(=O)c2c1
InChIInChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-8-17(30-2)11-18(20)22(13)29)15-5-9-19(27-12-15)14-3-6-16(7-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKeyKDCZGJWDVFWONV-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.47
Rot. Bonds4

About 6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (PubChem CID 67616883) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
PubChem CID67616883
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCOc1ccc2[nH]c(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)c(C)c(=O)c2c1
InChIInChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-8-17(30-2)11-18(20)22(13)29)15-5-9-19(27-12-15)14-3-6-16(7-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKeyKDCZGJWDVFWONV-UHFFFAOYSA-N
XLogP5.47
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (CID 67616883) is 6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is COc1ccc2[nH]c(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)c(C)c(=O)c2c1.
What is the InChIKey of 6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The InChIKey is KDCZGJWDVFWONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-8-17(30-2)11-18(20)22(13)29)15-5-9-19(27-12-15)14-3-6-16(7-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29).
What are the key properties of 6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one has a molecular weight of 426.39 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 67616883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).