2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C37H40ClNO5S — CID 71433826

About 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 71433826) has the molecular formula C37H40ClNO5S and a molecular weight of 646.25 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• PubChem CID: 71433826
• Molecular Formula: C37H40ClNO5S
• Molecular Weight: 646.25 g/mol
• Exact Mass: 645.23
• IUPAC Name: 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• SMILES: COCOCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C37H40ClNO5S/c1-36(42,23-44-25-43-2)32-9-4-3-7-27(32)13-17-34(45-24-37(18-19-37)22-35(40)41)29-8-5-6-26(20-29)10-15-31-16-12-28-11-14-30(38)21-33(28)39-31/h3-12,14-16,20-21,34,42H,13,17-19,22-25H2,1-2H3,(H,40,41)/t34-,36?/m1/s1
• InChIKey: GDWHPGYYQWDPST-HTDABEBESA-N
• XLogP: 8.55
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.25
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 71433826) is 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

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

The canonical SMILES for 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is COCOCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

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

The InChIKey is GDWHPGYYQWDPST-HTDABEBESA-N. The full InChI is InChI=1S/C37H40ClNO5S/c1-36(42,23-44-25-43-2)32-9-4-3-7-27(32)13-17-34(45-24-37(18-19-37)22-35(40)41)29-8-5-6-26(20-29)10-15-31-16-12-28-11-14-30(38)21-33(28)39-31/h3-12,14-16,20-21,34,42H,13,17-19,22-25H2,1-2H3,(H,40,41)/t34-,36?/m1/s1.

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

2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 646.25 g/mol, XLogP of 8.55, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 71433826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).