6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one

C23H16ClF3N2O4 — CID 90676101

IUPAC6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cn3)c(=O)c2cc1Cl
InChIInChI=1S/C23H16ClF3N2O4/c1-12-21(22(30)16-9-17(24)20(31-2)10-19(16)29-12)18-8-7-15(11-28-18)32-13-3-5-14(6-4-13)33-23(25,26)27/h3-11H,1-2H3,(H,29,30)
InChIKeyNXCSLCSKWINOHI-UHFFFAOYSA-N
MW476.84 g/mol
LogP6.25
Rot. Bonds5

About 6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one

6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one (PubChem CID 90676101) has the molecular formula C23H16ClF3N2O4 and a molecular weight of 476.84 g/mol. Its IUPAC name is 6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one
PubChem CID90676101
Molecular FormulaC23H16ClF3N2O4
Molecular Weight476.84 g/mol
Exact Mass476.08
IUPAC Name6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cn3)c(=O)c2cc1Cl
InChIInChI=1S/C23H16ClF3N2O4/c1-12-21(22(30)16-9-17(24)20(31-2)10-19(16)29-12)18-8-7-15(11-28-18)32-13-3-5-14(6-4-13)33-23(25,26)27/h3-11H,1-2H3,(H,29,30)
InChIKeyNXCSLCSKWINOHI-UHFFFAOYSA-N
XLogP6.25
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.84
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one (CID 90676101) is 6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one is COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cn3)c(=O)c2cc1Cl.
What is the InChIKey of 6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one?
The InChIKey is NXCSLCSKWINOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O4/c1-12-21(22(30)16-9-17(24)20(31-2)10-19(16)29-12)18-8-7-15(11-28-18)32-13-3-5-14(6-4-13)33-23(25,26)27/h3-11H,1-2H3,(H,29,30).
What are the key properties of 6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one?
6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one has a molecular weight of 476.84 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methoxy-2-methyl-3-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 90676101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).