2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid

C35H32Cl2N2O8 — CID 71488792

About 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid

2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 71488792) has the molecular formula C35H32Cl2N2O8 and a molecular weight of 679.55 g/mol. Its IUPAC name is 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 71488792
• Molecular Formula: C35H32Cl2N2O8
• Molecular Weight: 679.55 g/mol
• Exact Mass: 678.15
• IUPAC Name: 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
• SMILES: CCCOc1c(Cl)cc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1Cl
• InChI: InChI=1S/C35H32Cl2N2O8/c1-3-16-46-33-29(36)18-25(19-30(33)37)35(44)47-28-14-6-23(7-15-28)20-39(21-32(41)42)34(43)24-8-10-26(11-9-24)38-31(40)17-22-4-12-27(45-2)13-5-22/h4-15,18-19H,3,16-17,20-21H2,1-2H3,(H,38,40)(H,41,42)
• InChIKey: ZMLWGVBSWCNUNX-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.55
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid (CID 71488792) is 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid is CCCOc1c(Cl)cc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1Cl.

What is the InChIKey of 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is ZMLWGVBSWCNUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N2O8/c1-3-16-46-33-29(36)18-25(19-30(33)37)35(44)47-28-14-6-23(7-15-28)20-39(21-32(41)42)34(43)24-8-10-26(11-9-24)38-31(40)17-22-4-12-27(45-2)13-5-22/h4-15,18-19H,3,16-17,20-21H2,1-2H3,(H,38,40)(H,41,42).

What are the key properties of 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 679.55 g/mol, XLogP of 6.92, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 71488792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).