4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid

C26H32O5 — CID 59210618

IUPAC4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid
SMILESCCCCOc1ccccc1/C=C/C(CCCCC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H32O5/c1-2-3-18-31-24-10-6-5-9-22(24)15-12-20(8-4-7-11-25(27)28)19-21-13-16-23(17-14-21)26(29)30/h5-6,9-10,12-17,20H,2-4,7-8,11,18-19H2,1H3,(H,27,28)(H,29,30)/b15-12+
InChIKeyPZUMPBYBNPHEBZ-NTCAYCPXSA-N
MW424.54 g/mol
LogP6.08
Rot. Bonds14

About 4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid

4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid (PubChem CID 59210618) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid
PubChem CID59210618
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid
SMILESCCCCOc1ccccc1/C=C/C(CCCCC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H32O5/c1-2-3-18-31-24-10-6-5-9-22(24)15-12-20(8-4-7-11-25(27)28)19-21-13-16-23(17-14-21)26(29)30/h5-6,9-10,12-17,20H,2-4,7-8,11,18-19H2,1H3,(H,27,28)(H,29,30)/b15-12+
InChIKeyPZUMPBYBNPHEBZ-NTCAYCPXSA-N
XLogP6.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]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-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210706
4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210586
4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid
CID 59210640
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210824
4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210725
4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 72531568
4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid
CID 19755689
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210769
4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid
CID 70316089
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid?
The IUPAC name of 4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid (CID 59210618) is 4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid is CCCCOc1ccccc1/C=C/C(CCCCC(=O)O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid?
The InChIKey is PZUMPBYBNPHEBZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H32O5/c1-2-3-18-31-24-10-6-5-9-22(24)15-12-20(8-4-7-11-25(27)28)19-21-13-16-23(17-14-21)26(29)30/h5-6,9-10,12-17,20H,2-4,7-8,11,18-19H2,1H3,(H,27,28)(H,29,30)/b15-12+.
What are the key properties of 4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid?
4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid has a molecular weight of 424.54 g/mol, XLogP of 6.08, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid is sourced from PubChem (CID 59210618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).