3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid

C30H27Cl2NO5S — CID 57278077

About 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid

3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid (PubChem CID 57278077) has the molecular formula C30H27Cl2NO5S and a molecular weight of 584.52 g/mol. Its IUPAC name is 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid
• PubChem CID: 57278077
• Molecular Formula: C30H27Cl2NO5S
• Molecular Weight: 584.52 g/mol
• Exact Mass: 583.10
• IUPAC Name: 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid
• SMILES: CC(CSC(Cl)(c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(C)c1cccc(C(=O)O)c1)C(=O)O
• InChI: InChI=1S/C30H27Cl2NO5S/c1-18(28(34)35)17-39-30(32,19(2)21-5-3-6-22(13-21)29(36)37)23-7-4-8-26(14-23)38-16-25-12-10-20-9-11-24(31)15-27(20)33-25/h3-15,18-19H,16-17H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: BRYIOYGGHTWMEP-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid?

The IUPAC name of 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid (CID 57278077) is 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid.

What is the SMILES notation for 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid?

The canonical SMILES for 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid is CC(CSC(Cl)(c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(C)c1cccc(C(=O)O)c1)C(=O)O.

What is the InChIKey of 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid?

The InChIKey is BRYIOYGGHTWMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2NO5S/c1-18(28(34)35)17-39-30(32,19(2)21-5-3-6-22(13-21)29(36)37)23-7-4-8-26(14-23)38-16-25-12-10-20-9-11-24(31)15-27(20)33-25/h3-15,18-19H,16-17H2,1-2H3,(H,34,35)(H,36,37).

What are the key properties of 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid?

3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid has a molecular weight of 584.52 g/mol, XLogP of 7.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid is sourced from PubChem (CID 57278077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).