3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid

C35H36ClNO3S — CID 69168880

IUPAC3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid
SMILESCC(CO)c1ccccc1C(CCSCC(C(=O)O)C1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C35H36ClNO3S/c1-23(21-38)30-7-2-3-8-32(30)31(17-18-41-22-33(35(39)40)25-10-11-25)27-6-4-5-24(19-27)9-15-29-16-13-26-12-14-28(36)20-34(26)37-29/h2-9,12-16,19-20,23,25,31,33,38H,10-11,17-18,21-22H2,1H3,(H,39,40)/b15-9+
InChIKeyYMCSQQBNEFIXJJ-OQLLNIDSSA-N
MW586.20 g/mol
LogP8.52
Rot. Bonds13

About 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid

3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid (PubChem CID 69168880) has the molecular formula C35H36ClNO3S and a molecular weight of 586.20 g/mol. Its IUPAC name is 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid
PubChem CID69168880
Molecular FormulaC35H36ClNO3S
Molecular Weight586.20 g/mol
Exact Mass585.21
IUPAC Name3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid
SMILESCC(CO)c1ccccc1C(CCSCC(C(=O)O)C1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C35H36ClNO3S/c1-23(21-38)30-7-2-3-8-32(30)31(17-18-41-22-33(35(39)40)25-10-11-25)27-6-4-5-24(19-27)9-15-29-16-13-26-12-14-28(36)20-34(26)37-29/h2-9,12-16,19-20,23,25,31,33,38H,10-11,17-18,21-22H2,1H3,(H,39,40)/b15-9+
InChIKeyYMCSQQBNEFIXJJ-OQLLNIDSSA-N
XLogP8.52
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.20
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid (CID 69168880) is 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid is CC(CO)c1ccccc1C(CCSCC(C(=O)O)C1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?
The InChIKey is YMCSQQBNEFIXJJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C35H36ClNO3S/c1-23(21-38)30-7-2-3-8-32(30)31(17-18-41-22-33(35(39)40)25-10-11-25)27-6-4-5-24(19-27)9-15-29-16-13-26-12-14-28(36)20-34(26)37-29/h2-9,12-16,19-20,23,25,31,33,38H,10-11,17-18,21-22H2,1H3,(H,39,40)/b15-9+.
What are the key properties of 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?
3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid has a molecular weight of 586.20 g/mol, XLogP of 8.52, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid is sourced from PubChem (CID 69168880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).