methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate

C28H39ClN2O4 — CID 67272211

About methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate

methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (PubChem CID 67272211) has the molecular formula C28H39ClN2O4 and a molecular weight of 503.08 g/mol. Its IUPAC name is methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
• PubChem CID: 67272211
• Molecular Formula: C28H39ClN2O4
• Molecular Weight: 503.08 g/mol
• Exact Mass: 502.26
• IUPAC Name: methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCCCCl)c1
• InChI: InChI=1S/C28H39ClN2O4/c1-4-5-6-7-8-18-30-28(33)31(2)24-12-9-11-23(21-24)25-15-13-22(14-16-27(32)34-3)20-26(25)35-19-10-17-29/h9,11-13,15,20-21H,4-8,10,14,16-19H2,1-3H3,(H,30,33)
• InChIKey: RYCWZWIAFGOHFD-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.08
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The IUPAC name of methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (CID 67272211) is methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCCCCl)c1.

What is the InChIKey of methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The InChIKey is RYCWZWIAFGOHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN2O4/c1-4-5-6-7-8-18-30-28(33)31(2)24-12-9-11-23(21-24)25-15-13-22(14-16-27(32)34-3)20-26(25)35-19-10-17-29/h9,11-13,15,20-21H,4-8,10,14,16-19H2,1-3H3,(H,30,33).

What are the key properties of methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate has a molecular weight of 503.08 g/mol, XLogP of 6.58, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 67272211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).