2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid

C34H35NO6 — CID 66774694

About 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid

2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid (PubChem CID 66774694) has the molecular formula C34H35NO6 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
• PubChem CID: 66774694
• Molecular Formula: C34H35NO6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.25
• IUPAC Name: 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
• SMILES: COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(Oc3ccccc3CC(=O)O)cc2)cc(OC)c1C
• InChI: InChI=1S/C34H35NO6/c1-24-31(39-2)20-28(21-32(24)40-3)34(38)35(19-9-12-25-10-5-4-6-11-25)23-26-15-17-29(18-16-26)41-30-14-8-7-13-27(30)22-33(36)37/h4-8,10-11,13-18,20-21H,9,12,19,22-23H2,1-3H3,(H,36,37)
• InChIKey: MEJJSKFXGUTUIH-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid (CID 66774694) is 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid is COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(Oc3ccccc3CC(=O)O)cc2)cc(OC)c1C.

What is the InChIKey of 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid?

The InChIKey is MEJJSKFXGUTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO6/c1-24-31(39-2)20-28(21-32(24)40-3)34(38)35(19-9-12-25-10-5-4-6-11-25)23-26-15-17-29(18-16-26)41-30-14-8-7-13-27(30)22-33(36)37/h4-8,10-11,13-18,20-21H,9,12,19,22-23H2,1-3H3,(H,36,37).

What are the key properties of 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid?

2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid has a molecular weight of 553.66 g/mol, XLogP of 6.71, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 66774694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).