4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid

C24H22O6 — CID 122385640

IUPAC4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)cc2)c(OCC)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H22O6/c1-3-29-21-13-20(16-7-11-18(12-8-16)24(27)28)22(30-4-2)14-19(21)15-5-9-17(10-6-15)23(25)26/h5-14H,3-4H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyXTXJWSSDDXACAQ-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.21
Rot. Bonds8

About 4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid

4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid (PubChem CID 122385640) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
PubChem CID122385640
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)cc2)c(OCC)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H22O6/c1-3-29-21-13-20(16-7-11-18(12-8-16)24(27)28)22(30-4-2)14-19(21)15-5-9-17(10-6-15)23(25)26/h5-14H,3-4H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyXTXJWSSDDXACAQ-UHFFFAOYSA-N
XLogP5.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-3-(4-methoxyphenyl)benzoic acid
CID 110282209
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
4-amino-3-(4-ethoxyphenyl)benzoic acid
CID 82299861
2-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 22987085
3-ethoxy-4-formylbenzoic acid
CID 21100742
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
4-[2-(methoxymethoxy)-4-phenylphenyl]benzoic acid
CID 10616703
4-ethoxy-3-formylbenzoic acid
CID 40655849
1-[4-(2-ethoxyphenyl)phenyl]ethanone
CID 62801533
4-ethoxy-3-ethynylbenzoic acid
CID 138986371
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid
CID 11279537

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid?
The IUPAC name of 4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid (CID 122385640) is 4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid is CCOc1cc(-c2ccc(C(=O)O)cc2)c(OCC)cc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid?
The InChIKey is XTXJWSSDDXACAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c1-3-29-21-13-20(16-7-11-18(12-8-16)24(27)28)22(30-4-2)14-19(21)15-5-9-17(10-6-15)23(25)26/h5-14H,3-4H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid?
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid has a molecular weight of 406.43 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid is sourced from PubChem (CID 122385640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).