4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid

C33H37Cl2NO10 — CID 158300398

About 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid

4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid (PubChem CID 158300398) has the molecular formula C33H37Cl2NO10 and a molecular weight of 678.56 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
• PubChem CID: 158300398
• Molecular Formula: C33H37Cl2NO10
• Molecular Weight: 678.56 g/mol
• Exact Mass: 677.18
• IUPAC Name: 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
• SMILES: COCCOCCOCCOCc1cc(C)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cc(C(=O)O)cc3Cl)C(=O)O)cc2)c(OC)c1
• InChI: InChI=1S/C33H37Cl2NO10/c1-20-14-22(19-46-13-12-45-11-10-44-9-8-42-2)16-28(43-3)29(20)23-6-4-21(5-7-23)15-27(33(40)41)36-31(37)30-25(34)17-24(32(38)39)18-26(30)35/h4-7,14,16-18,27H,8-13,15,19H2,1-3H3,(H,36,37)(H,38,39)(H,40,41)/t27-/m0/s1
• InChIKey: GMKVPSRKUDSQEV-MHZLTWQESA-N
• XLogP: 5.30
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.56
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?

The IUPAC name of 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid (CID 158300398) is 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid.

What is the SMILES notation for 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?

The canonical SMILES for 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid is COCCOCCOCCOCc1cc(C)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cc(C(=O)O)cc3Cl)C(=O)O)cc2)c(OC)c1.

What is the InChIKey of 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?

The InChIKey is GMKVPSRKUDSQEV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H37Cl2NO10/c1-20-14-22(19-46-13-12-45-11-10-44-9-8-42-2)16-28(43-3)29(20)23-6-4-21(5-7-23)15-27(33(40)41)36-31(37)30-25(34)17-24(32(38)39)18-26(30)35/h4-7,14,16-18,27H,8-13,15,19H2,1-3H3,(H,36,37)(H,38,39)(H,40,41)/t27-/m0/s1.

What are the key properties of 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?

4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid has a molecular weight of 678.56 g/mol, XLogP of 5.30, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 158300398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).