5-(4-carboxyphenyl)-2-nonoxybenzoic acid

C23H28O5 — CID 171991069

IUPAC5-(4-carboxyphenyl)-2-nonoxybenzoic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C23H28O5/c1-2-3-4-5-6-7-8-15-28-21-14-13-19(16-20(21)23(26)27)17-9-11-18(12-10-17)22(24)25/h9-14,16H,2-8,15H2,1H3,(H,24,25)(H,26,27)
InChIKeyVEVYCASVWQZAKS-UHFFFAOYSA-N
MW384.47 g/mol
LogP5.88
Rot. Bonds12

About 5-(4-carboxyphenyl)-2-nonoxybenzoic acid

5-(4-carboxyphenyl)-2-nonoxybenzoic acid (PubChem CID 171991069) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is 5-(4-carboxyphenyl)-2-nonoxybenzoic acid.

Molecular Properties

Compound Name5-(4-carboxyphenyl)-2-nonoxybenzoic acid
PubChem CID171991069
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name5-(4-carboxyphenyl)-2-nonoxybenzoic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C23H28O5/c1-2-3-4-5-6-7-8-15-28-21-14-13-19(16-20(21)23(26)27)17-9-11-18(12-10-17)22(24)25/h9-14,16H,2-8,15H2,1H3,(H,24,25)(H,26,27)
InChIKeyVEVYCASVWQZAKS-UHFFFAOYSA-N
XLogP5.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxyphenyl)-2-nonoxybenzoic acid?
The IUPAC name of 5-(4-carboxyphenyl)-2-nonoxybenzoic acid (CID 171991069) is 5-(4-carboxyphenyl)-2-nonoxybenzoic acid.
What is the SMILES notation for 5-(4-carboxyphenyl)-2-nonoxybenzoic acid?
The canonical SMILES for 5-(4-carboxyphenyl)-2-nonoxybenzoic acid is CCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1C(=O)O.
What is the InChIKey of 5-(4-carboxyphenyl)-2-nonoxybenzoic acid?
The InChIKey is VEVYCASVWQZAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-2-3-4-5-6-7-8-15-28-21-14-13-19(16-20(21)23(26)27)17-9-11-18(12-10-17)22(24)25/h9-14,16H,2-8,15H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 5-(4-carboxyphenyl)-2-nonoxybenzoic acid?
5-(4-carboxyphenyl)-2-nonoxybenzoic acid has a molecular weight of 384.47 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxyphenyl)-2-nonoxybenzoic acid is sourced from PubChem (CID 171991069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).