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

C22H14ClF3N2O3 — CID 90676103

IUPAC6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Cl)cc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C22H14ClF3N2O3/c1-12-20(21(29)17-10-14(23)3-8-18(17)28-12)13-2-9-19(27-11-13)30-15-4-6-16(7-5-15)31-22(24,25)26/h2-11H,1H3,(H,28,29)
InChIKeyMPHDSEHNZIJIRB-UHFFFAOYSA-N
MW446.81 g/mol
LogP6.24
Rot. Bonds4

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

6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one (PubChem CID 90676103) has the molecular formula C22H14ClF3N2O3 and a molecular weight of 446.81 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one
PubChem CID90676103
Molecular FormulaC22H14ClF3N2O3
Molecular Weight446.81 g/mol
Exact Mass446.06
IUPAC Name6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Cl)cc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C22H14ClF3N2O3/c1-12-20(21(29)17-10-14(23)3-8-18(17)28-12)13-2-9-19(27-11-13)30-15-4-6-16(7-5-15)31-22(24,25)26/h2-11H,1H3,(H,28,29)
InChIKeyMPHDSEHNZIJIRB-UHFFFAOYSA-N
XLogP6.24
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.81
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one (CID 90676103) is 6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one is Cc1[nH]c2ccc(Cl)cc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
The InChIKey is MPHDSEHNZIJIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O3/c1-12-20(21(29)17-10-14(23)3-8-18(17)28-12)13-2-9-19(27-11-13)30-15-4-6-16(7-5-15)31-22(24,25)26/h2-11H,1H3,(H,28,29).
What are the key properties of 6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one has a molecular weight of 446.81 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 90676103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).