1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H25Cl2NO4S — CID 118599505

About 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118599505) has the molecular formula C31H25Cl2NO4S and a molecular weight of 578.52 g/mol. Its IUPAC name is 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 118599505
• Molecular Formula: C31H25Cl2NO4S
• Molecular Weight: 578.52 g/mol
• Exact Mass: 577.09
• IUPAC Name: 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H](OC(=O)NSc1cc(Cl)ccc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1Cl
• InChI: InChI=1S/C31H25Cl2NO4S/c1-19(25-4-2-3-5-27(25)33)38-30(37)34-39-28-18-24(32)14-15-26(28)22-8-6-20(7-9-22)21-10-12-23(13-11-21)31(16-17-31)29(35)36/h2-15,18-19H,16-17H2,1H3,(H,34,37)(H,35,36)/t19-/m1/s1
• InChIKey: QPMIVJRXNOYHQN-LJQANCHMSA-N
• XLogP: 8.94
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 118599505) is 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)NSc1cc(Cl)ccc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1Cl.

What is the InChIKey of 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is QPMIVJRXNOYHQN-LJQANCHMSA-N. The full InChI is InChI=1S/C31H25Cl2NO4S/c1-19(25-4-2-3-5-27(25)33)38-30(37)34-39-28-18-24(32)14-15-26(28)22-8-6-20(7-9-22)21-10-12-23(13-11-21)31(16-17-31)29(35)36/h2-15,18-19H,16-17H2,1H3,(H,34,37)(H,35,36)/t19-/m1/s1.

What are the key properties of 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 578.52 g/mol, XLogP of 8.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118599505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).