4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C30H34ClF3N2O3S — CID 11192661

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESC=CCN(CCCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C30H34ClF3N2O3S/c1-2-14-36(21-7-4-3-5-8-21)15-6-9-22(37)18-40-28-27(24-17-20(31)11-13-26(24)38)23-16-19(30(32,33)34)10-12-25(23)35-29(28)39/h2,10-13,16-17,21-22,37-38H,1,3-9,14-15,18H2,(H,35,39)
InChIKeyWOXHLNYKKYJXLU-UHFFFAOYSA-N
MW595.13 g/mol
LogP7.63
Rot. Bonds11

About 4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11192661) has the molecular formula C30H34ClF3N2O3S and a molecular weight of 595.13 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11192661
Molecular FormulaC30H34ClF3N2O3S
Molecular Weight595.13 g/mol
Exact Mass594.19
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESC=CCN(CCCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C30H34ClF3N2O3S/c1-2-14-36(21-7-4-3-5-8-21)15-6-9-22(37)18-40-28-27(24-17-20(31)11-13-26(24)38)23-16-19(30(32,33)34)10-12-25(23)35-29(28)39/h2,10-13,16-17,21-22,37-38H,1,3-9,14-15,18H2,(H,35,39)
InChIKeyWOXHLNYKKYJXLU-UHFFFAOYSA-N
XLogP7.63
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.13
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11192661) is 4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is C=CCN(CCCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O)C1CCCCC1.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is WOXHLNYKKYJXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N2O3S/c1-2-14-36(21-7-4-3-5-8-21)15-6-9-22(37)18-40-28-27(24-17-20(31)11-13-26(24)38)23-16-19(30(32,33)34)10-12-25(23)35-29(28)39/h2,10-13,16-17,21-22,37-38H,1,3-9,14-15,18H2,(H,35,39).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 595.13 g/mol, XLogP of 7.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[5-[cyclohexyl(prop-2-enyl)amino]-2-hydroxypentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11192661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).