2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid

C34H32ClNO4S — CID 73005737

About 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 73005737) has the molecular formula C34H32ClNO4S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid
• PubChem CID: 73005737
• Molecular Formula: C34H32ClNO4S
• Molecular Weight: 586.15 g/mol
• Exact Mass: 585.17
• IUPAC Name: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid
• SMILES: COC(=O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C34H32ClNO4S/c1-40-33(39)29-8-3-2-6-24(29)12-16-31(41-22-34(17-18-34)21-32(37)38)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(35)20-30(25)36-28/h2-11,13-15,19-20,31H,12,16-18,21-22H2,1H3,(H,37,38)
• InChIKey: FVMXWBDOMBDOJN-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.15
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 73005737) is 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid is COC(=O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The InChIKey is FVMXWBDOMBDOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClNO4S/c1-40-33(39)29-8-3-2-6-24(29)12-16-31(41-22-34(17-18-34)21-32(37)38)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(35)20-30(25)36-28/h2-11,13-15,19-20,31H,12,16-18,21-22H2,1H3,(H,37,38).

What are the key properties of 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid?

2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 586.15 g/mol, XLogP of 8.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 73005737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).