4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid

C25H24O5 — CID 171715372

IUPAC4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
SMILESCOc1cc(CCc2ccc(C(=O)O)cc2)cc(CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C25H24O5/c1-30-23-15-19(4-2-17-6-10-21(11-7-17)24(26)27)14-20(16-23)5-3-18-8-12-22(13-9-18)25(28)29/h6-16H,2-5H2,1H3,(H,26,27)(H,28,29)
InChIKeyFFDKMRKIGRFORA-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.66
Rot. Bonds9

About 4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid

4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid (PubChem CID 171715372) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is 4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
PubChem CID171715372
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
SMILESCOc1cc(CCc2ccc(C(=O)O)cc2)cc(CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C25H24O5/c1-30-23-15-19(4-2-17-6-10-21(11-7-17)24(26)27)14-20(16-23)5-3-18-8-12-22(13-9-18)25(28)29/h6-16H,2-5H2,1H3,(H,26,27)(H,28,29)
InChIKeyFFDKMRKIGRFORA-UHFFFAOYSA-N
XLogP4.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]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

4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341
4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715350
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869617
4-[2-[3,5-dichloro-2-[2-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 58215947
4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332
1-(3,4-dimethoxyphenyl)-2-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenyl]ethane-1,2-dione
CID 172869342
4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 62231026
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
4-methoxybenzoic acid;hydrobromide
CID 172731707

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid (CID 171715372) is 4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid is COc1cc(CCc2ccc(C(=O)O)cc2)cc(CCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid?
The InChIKey is FFDKMRKIGRFORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-30-23-15-19(4-2-17-6-10-21(11-7-17)24(26)27)14-20(16-23)5-3-18-8-12-22(13-9-18)25(28)29/h6-16H,2-5H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid?
4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid has a molecular weight of 404.46 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid is sourced from PubChem (CID 171715372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).