2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid

C28H31NO6 — CID 10367746

IUPAC2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(CCN(C)C(=O)CCc2ccc(OCc3ccccc3C(=O)O)cc2)cc1OC
InChIInChI=1S/C28H31NO6/c1-29(17-16-21-10-14-25(33-2)26(18-21)34-3)27(30)15-11-20-8-12-23(13-9-20)35-19-22-6-4-5-7-24(22)28(31)32/h4-10,12-14,18H,11,15-17,19H2,1-3H3,(H,31,32)
InChIKeyBDQUPOFGVMXZMP-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.61
Rot. Bonds12

About 2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid

2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid (PubChem CID 10367746) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
PubChem CID10367746
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(CCN(C)C(=O)CCc2ccc(OCc3ccccc3C(=O)O)cc2)cc1OC
InChIInChI=1S/C28H31NO6/c1-29(17-16-21-10-14-25(33-2)26(18-21)34-3)27(30)15-11-20-8-12-23(13-9-20)35-19-22-6-4-5-7-24(22)28(31)32/h4-10,12-14,18H,11,15-17,19H2,1-3H3,(H,31,32)
InChIKeyBDQUPOFGVMXZMP-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate
CID 25198238
2-(4-benzoylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 24979721
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287977
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
CID 4154568
2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
CID 135868278
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 78794099
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 38011894
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 42695652
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
CID 21269133

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid (CID 10367746) is 2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid is COc1ccc(CCN(C)C(=O)CCc2ccc(OCc3ccccc3C(=O)O)cc2)cc1OC.
What is the InChIKey of 2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid?
The InChIKey is BDQUPOFGVMXZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-29(17-16-21-10-14-25(33-2)26(18-21)34-3)27(30)15-11-20-8-12-23(13-9-20)35-19-22-6-4-5-7-24(22)28(31)32/h4-10,12-14,18H,11,15-17,19H2,1-3H3,(H,31,32).
What are the key properties of 2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid?
2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid has a molecular weight of 477.56 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 10367746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).