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

C32H38O6 — CID 90809409

IUPAC4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid
SMILESCCCCCCOc1cc(-c2ccc(C(=O)O)cc2)c(OCCCCCC)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H38O6/c1-3-5-7-9-19-37-29-21-28(24-13-17-26(18-14-24)32(35)36)30(38-20-10-8-6-4-2)22-27(29)23-11-15-25(16-12-23)31(33)34/h11-18,21-22H,3-10,19-20H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyYEURVXZTCLEGCW-UHFFFAOYSA-N
MW518.65 g/mol
LogP8.34
Rot. Bonds16

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

4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid (PubChem CID 90809409) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid
PubChem CID90809409
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid
SMILESCCCCCCOc1cc(-c2ccc(C(=O)O)cc2)c(OCCCCCC)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H38O6/c1-3-5-7-9-19-37-29-21-28(24-13-17-26(18-14-24)32(35)36)30(38-20-10-8-6-4-2)22-27(29)23-11-15-25(16-12-23)31(33)34/h11-18,21-22H,3-10,19-20H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyYEURVXZTCLEGCW-UHFFFAOYSA-N
XLogP8.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Mollugin
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CID 11616925

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid?
The IUPAC name of 4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid (CID 90809409) is 4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid is CCCCCCOc1cc(-c2ccc(C(=O)O)cc2)c(OCCCCCC)cc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid?
The InChIKey is YEURVXZTCLEGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6/c1-3-5-7-9-19-37-29-21-28(24-13-17-26(18-14-24)32(35)36)30(38-20-10-8-6-4-2)22-27(29)23-11-15-25(16-12-23)31(33)34/h11-18,21-22H,3-10,19-20H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid?
4-[4-(4-carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid has a molecular weight of 518.65 g/mol, XLogP of 8.34, 16 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-dihexoxyphenyl]benzoic acid is sourced from PubChem (CID 90809409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).