methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate

C32H30ClNO2S — CID 86631018

About methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate

methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate (PubChem CID 86631018) has the molecular formula C32H30ClNO2S and a molecular weight of 528.12 g/mol. Its IUPAC name is methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate
• PubChem CID: 86631018
• Molecular Formula: C32H30ClNO2S
• Molecular Weight: 528.12 g/mol
• Exact Mass: 527.17
• IUPAC Name: methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate
• SMILES: COC(=O)c1ccccc1CCCS[C@@H](c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C1CC1
• InChI: InChI=1S/C32H30ClNO2S/c1-36-32(35)29-10-3-2-7-23(29)9-5-19-37-31(25-12-13-25)26-8-4-6-22(20-26)11-17-28-18-15-24-14-16-27(33)21-30(24)34-28/h2-4,6-8,10-11,14-18,20-21,25,31H,5,9,12-13,19H2,1H3/t31-/m1/s1
• InChIKey: TWBNAWWTVROQGN-WJOKGBTCSA-N
• XLogP: 8.66
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.12
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate?

The IUPAC name of methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate (CID 86631018) is methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate.

What is the SMILES notation for methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate?

The canonical SMILES for methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate is COC(=O)c1ccccc1CCCS[C@@H](c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C1CC1.

What is the InChIKey of methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate?

The InChIKey is TWBNAWWTVROQGN-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H30ClNO2S/c1-36-32(35)29-10-3-2-7-23(29)9-5-19-37-31(25-12-13-25)26-8-4-6-22(20-26)11-17-28-18-15-24-14-16-27(33)21-30(24)34-28/h2-4,6-8,10-11,14-18,20-21,25,31H,5,9,12-13,19H2,1H3/t31-/m1/s1.

What are the key properties of methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate?

methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate has a molecular weight of 528.12 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate is sourced from PubChem (CID 86631018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).