4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C26H27ClF3N3O5S — CID 11215415

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=C(CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O)N1CCN(CCOCCO)CC1
InChIInChI=1S/C26H27ClF3N3O5S/c27-17-2-4-21(35)19(14-17)23-18-13-16(26(28,29)30)1-3-20(18)31-25(37)24(23)39-15-22(36)33-7-5-32(6-8-33)9-11-38-12-10-34/h1-4,13-14,34-35H,5-12,15H2,(H,31,37)
InChIKeyCIVBTEWGCSNGJT-UHFFFAOYSA-N
MW586.03 g/mol
LogP3.82
Rot. Bonds9

About 4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11215415) has the molecular formula C26H27ClF3N3O5S and a molecular weight of 586.03 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11215415
Molecular FormulaC26H27ClF3N3O5S
Molecular Weight586.03 g/mol
Exact Mass585.13
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=C(CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O)N1CCN(CCOCCO)CC1
InChIInChI=1S/C26H27ClF3N3O5S/c27-17-2-4-21(35)19(14-17)23-18-13-16(26(28,29)30)1-3-20(18)31-25(37)24(23)39-15-22(36)33-7-5-32(6-8-33)9-11-38-12-10-34/h1-4,13-14,34-35H,5-12,15H2,(H,31,37)
InChIKeyCIVBTEWGCSNGJT-UHFFFAOYSA-N
XLogP3.82
TPSA106.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.03
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11215415) is 4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is O=C(CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O)N1CCN(CCOCCO)CC1.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is CIVBTEWGCSNGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O5S/c27-17-2-4-21(35)19(14-17)23-18-13-16(26(28,29)30)1-3-20(18)31-25(37)24(23)39-15-22(36)33-7-5-32(6-8-33)9-11-38-12-10-34/h1-4,13-14,34-35H,5-12,15H2,(H,31,37).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 586.03 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11215415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).