sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate

C38H36Cl2NNaO4S — CID 23698724

About sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate

sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate (PubChem CID 23698724) has the molecular formula C38H36Cl2NNaO4S and a molecular weight of 696.67 g/mol. Its IUPAC name is sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate
• PubChem CID: 23698724
• Molecular Formula: C38H36Cl2NNaO4S
• Molecular Weight: 696.67 g/mol
• Exact Mass: 695.16
• IUPAC Name: sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate
• SMILES: CC(C)(O)c1ccccc1CC[C@H](SCC(Cc1ccc(Cl)cc1)C(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
• InChI: InChI=1S/C38H37Cl2NO4S.Na/c1-38(2,44)34-9-4-3-6-26(34)14-19-36(46-24-29(37(42)43)20-25-10-15-30(39)16-11-25)28-7-5-8-33(21-28)45-23-32-18-13-27-12-17-31(40)22-35(27)41-32;/h3-13,15-18,21-22,29,36,44H,14,19-20,23-24H2,1-2H3,(H,42,43);/q;+1/p-1/t29?,36-;/m0./s1
• InChIKey: QWCXYNOHXNPTOA-VOMIQWEOSA-M
• XLogP: 5.37
• TPSA: 82.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate?

The IUPAC name of sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate (CID 23698724) is sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate.

What is the SMILES notation for sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate?

The canonical SMILES for sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate is CC(C)(O)c1ccccc1CC[C@H](SCC(Cc1ccc(Cl)cc1)C(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+].

What is the InChIKey of sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate?

The InChIKey is QWCXYNOHXNPTOA-VOMIQWEOSA-M. The full InChI is InChI=1S/C38H37Cl2NO4S.Na/c1-38(2,44)34-9-4-3-6-26(34)14-19-36(46-24-29(37(42)43)20-25-10-15-30(39)16-11-25)28-7-5-8-33(21-28)45-23-32-18-13-27-12-17-31(40)22-35(27)41-32;/h3-13,15-18,21-22,29,36,44H,14,19-20,23-24H2,1-2H3,(H,42,43);/q;+1/p-1/t29?,36-;/m0./s1.

What are the key properties of sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate?

sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate has a molecular weight of 696.67 g/mol, XLogP of 5.37, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate is sourced from PubChem (CID 23698724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).