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

C28H31NO6 — CID 66774612

IUPAC2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(OCC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H31NO6/c1-20-25(33-2)16-23(17-26(20)34-3)28(32)29(15-7-10-21-8-5-4-6-9-21)18-22-11-13-24(14-12-22)35-19-27(30)31/h4-6,8-9,11-14,16-17H,7,10,15,18-19H2,1-3H3,(H,30,31)
InChIKeyPLXXUMCDNICFNH-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.75
Rot. Bonds12

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

2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid (PubChem CID 66774612) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
PubChem CID66774612
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(OCC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H31NO6/c1-20-25(33-2)16-23(17-26(20)34-3)28(32)29(15-7-10-21-8-5-4-6-9-21)18-22-11-13-24(14-12-22)35-19-27(30)31/h4-6,8-9,11-14,16-17H,7,10,15,18-19H2,1-3H3,(H,30,31)
InChIKeyPLXXUMCDNICFNH-UHFFFAOYSA-N
XLogP4.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid (CID 66774612) is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid is COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(OCC(=O)O)cc2)cc(OC)c1C.
What is the InChIKey of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is PLXXUMCDNICFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-20-25(33-2)16-23(17-26(20)34-3)28(32)29(15-7-10-21-8-5-4-6-9-21)18-22-11-13-24(14-12-22)35-19-27(30)31/h4-6,8-9,11-14,16-17H,7,10,15,18-19H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 477.56 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 66774612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).