4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C34H30ClF3N2O3S — CID 11285123

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC(c1cccc2ccccc12)N(C)CCCC(=O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C34H30ClF3N2O3S/c1-20(25-11-5-8-21-7-3-4-10-26(21)25)40(2)16-6-9-24(41)19-44-32-31(28-18-23(35)13-15-30(28)42)27-17-22(34(36,37)38)12-14-29(27)39-33(32)43/h3-5,7-8,10-15,17-18,20,42H,6,9,16,19H2,1-2H3,(H,39,43)
InChIKeyUHIHFFVFZPZEDR-UHFFFAOYSA-N
MW639.14 g/mol
LogP8.86
Rot. Bonds10

About 4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11285123) has the molecular formula C34H30ClF3N2O3S and a molecular weight of 639.14 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11285123
Molecular FormulaC34H30ClF3N2O3S
Molecular Weight639.14 g/mol
Exact Mass638.16
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC(c1cccc2ccccc12)N(C)CCCC(=O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C34H30ClF3N2O3S/c1-20(25-11-5-8-21-7-3-4-10-26(21)25)40(2)16-6-9-24(41)19-44-32-31(28-18-23(35)13-15-30(28)42)27-17-22(34(36,37)38)12-14-29(27)39-33(32)43/h3-5,7-8,10-15,17-18,20,42H,6,9,16,19H2,1-2H3,(H,39,43)
InChIKeyUHIHFFVFZPZEDR-UHFFFAOYSA-N
XLogP8.86
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.14
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11285123) is 4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is CC(c1cccc2ccccc12)N(C)CCCC(=O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is UHIHFFVFZPZEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF3N2O3S/c1-20(25-11-5-8-21-7-3-4-10-26(21)25)40(2)16-6-9-24(41)19-44-32-31(28-18-23(35)13-15-30(28)42)27-17-22(34(36,37)38)12-14-29(27)39-33(32)43/h3-5,7-8,10-15,17-18,20,42H,6,9,16,19H2,1-2H3,(H,39,43).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 639.14 g/mol, XLogP of 8.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[5-[methyl(1-naphthalen-1-ylethyl)amino]-2-oxopentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11285123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).