[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride

C34H35Cl2NO3S — CID 175919853

About [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride

[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride (PubChem CID 175919853) has the molecular formula C34H35Cl2NO3S and a molecular weight of 608.63 g/mol. Its IUPAC name is [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride.

Molecular Properties

• Compound Name: [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride
• PubChem CID: 175919853
• Molecular Formula: C34H35Cl2NO3S
• Molecular Weight: 608.63 g/mol
• Exact Mass: 607.17
• IUPAC Name: [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride
• SMILES: CC(C)(O)c1ccccc1CCC(SCOC(=O)C1CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.Cl
• InChI: InChI=1S/C34H34ClNO3S.ClH/c1-34(2,38)30-9-4-3-7-24(30)15-19-32(40-22-39-33(37)26-11-12-26)27-8-5-6-23(20-27)10-17-29-18-14-25-13-16-28(35)21-31(25)36-29;/h3-10,13-14,16-18,20-21,26,32,38H,11-12,15,19,22H2,1-2H3;1H
• InChIKey: UAVRSDBKYGFDOB-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride?

The IUPAC name of [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride (CID 175919853) is [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride.

What is the SMILES notation for [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride?

The canonical SMILES for [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride is CC(C)(O)c1ccccc1CCC(SCOC(=O)C1CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.Cl.

What is the InChIKey of [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride?

The InChIKey is UAVRSDBKYGFDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClNO3S.ClH/c1-34(2,38)30-9-4-3-7-24(30)15-19-32(40-22-39-33(37)26-11-12-26)27-8-5-6-23(20-27)10-17-29-18-14-25-13-16-28(35)21-31(25)36-29;/h3-10,13-14,16-18,20-21,26,32,38H,11-12,15,19,22H2,1-2H3;1H.

What are the key properties of [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride?

[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride has a molecular weight of 608.63 g/mol, XLogP of 9.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride is sourced from PubChem (CID 175919853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).