4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C20H15ClF3NO3S — CID 58805410

IUPAC4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1-c1c(S/C=C/CO)c(=O)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H15ClF3NO3S/c1-28-16-6-4-12(21)10-14(16)17-13-9-11(20(22,23)24)3-5-15(13)25-19(27)18(17)29-8-2-7-26/h2-6,8-10,26H,7H2,1H3,(H,25,27)/b8-2+
InChIKeyPKYLDNILESLDPA-KRXBUXKQSA-N
MW441.86 g/mol
LogP5.47
Rot. Bonds5

About 4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 58805410) has the molecular formula C20H15ClF3NO3S and a molecular weight of 441.86 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID58805410
Molecular FormulaC20H15ClF3NO3S
Molecular Weight441.86 g/mol
Exact Mass441.04
IUPAC Name4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1-c1c(S/C=C/CO)c(=O)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H15ClF3NO3S/c1-28-16-6-4-12(21)10-14(16)17-13-9-11(20(22,23)24)3-5-15(13)25-19(27)18(17)29-8-2-7-26/h2-6,8-10,26H,7H2,1H3,(H,25,27)/b8-2+
InChIKeyPKYLDNILESLDPA-KRXBUXKQSA-N
XLogP5.47
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 58805410) is 4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is COc1ccc(Cl)cc1-c1c(S/C=C/CO)c(=O)[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is PKYLDNILESLDPA-KRXBUXKQSA-N. The full InChI is InChI=1S/C20H15ClF3NO3S/c1-28-16-6-4-12(21)10-14(16)17-13-9-11(20(22,23)24)3-5-15(13)25-19(27)18(17)29-8-2-7-26/h2-6,8-10,26H,7H2,1H3,(H,25,27)/b8-2+.
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 441.86 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 58805410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).