5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid

C17H16O5 — CID 174499523

IUPAC5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(CCc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C17H16O5/c1-22-15-6-4-11(5-7-15)2-3-12-8-13(16(18)19)10-14(9-12)17(20)21/h4-10H,2-3H2,1H3,(H,18,19)(H,20,21)
InChIKeyIZNKHPYYZSPBDB-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.88
Rot. Bonds6

About 5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid

5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid (PubChem CID 174499523) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
PubChem CID174499523
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(CCc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C17H16O5/c1-22-15-6-4-11(5-7-15)2-3-12-8-13(16(18)19)10-14(9-12)17(20)21/h4-10H,2-3H2,1H3,(H,18,19)(H,20,21)
InChIKeyIZNKHPYYZSPBDB-UHFFFAOYSA-N
XLogP2.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid
CID 90925844
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341
4-[2-(4-methoxyphenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 57435133
3,5-bis[2-(4-methoxyphenyl)ethyl]phenol
CID 172870864
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
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-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid (CID 174499523) is 5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid is COc1ccc(CCc2cc(C(=O)O)cc(C(=O)O)c2)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is IZNKHPYYZSPBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-22-15-6-4-11(5-7-15)2-3-12-8-13(16(18)19)10-14(9-12)17(20)21/h4-10H,2-3H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid?
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174499523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).