4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid

C32H36O6 — CID 19755689

IUPAC4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid
SMILESO=C(O)CCCCC(/C=C/c1ccc(OCCCCOc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H36O6/c33-31(34)11-5-4-8-26(24-27-14-18-28(19-15-27)32(35)36)13-12-25-16-20-30(21-17-25)38-23-7-6-22-37-29-9-2-1-3-10-29/h1-3,9-10,12-21,26H,4-8,11,22-24H2,(H,33,34)(H,35,36)/b13-12+
InChIKeyBTHMMGFMIZCTHF-OUKQBFOZSA-N
MW516.63 g/mol
LogP7.14
Rot. Bonds17

About 4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid

4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid (PubChem CID 19755689) has the molecular formula C32H36O6 and a molecular weight of 516.63 g/mol. Its IUPAC name is 4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid.

Molecular Properties

Compound Name4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid
PubChem CID19755689
Molecular FormulaC32H36O6
Molecular Weight516.63 g/mol
Exact Mass516.25
IUPAC Name4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid
SMILESO=C(O)CCCCC(/C=C/c1ccc(OCCCCOc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H36O6/c33-31(34)11-5-4-8-26(24-27-14-18-28(19-15-27)32(35)36)13-12-25-16-20-30(21-17-25)38-23-7-6-22-37-29-9-2-1-3-10-29/h1-3,9-10,12-21,26H,4-8,11,22-24H2,(H,33,34)(H,35,36)/b13-12+
InChIKeyBTHMMGFMIZCTHF-OUKQBFOZSA-N
XLogP7.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 57.14
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

4-[6-carboxy-2-[(Z)-2-[3-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid
CID 67853288
4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid
CID 19755683
4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid
CID 67853252
4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210618
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-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210824
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
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-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210769

Frequently Asked Questions

What is the IUPAC name of 4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid?
The IUPAC name of 4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid (CID 19755689) is 4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid.
What is the SMILES notation for 4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid?
The canonical SMILES for 4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid is O=C(O)CCCCC(/C=C/c1ccc(OCCCCOc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid?
The InChIKey is BTHMMGFMIZCTHF-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H36O6/c33-31(34)11-5-4-8-26(24-27-14-18-28(19-15-27)32(35)36)13-12-25-16-20-30(21-17-25)38-23-7-6-22-37-29-9-2-1-3-10-29/h1-3,9-10,12-21,26H,4-8,11,22-24H2,(H,33,34)(H,35,36)/b13-12+.
What are the key properties of 4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid?
4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid has a molecular weight of 516.63 g/mol, XLogP of 7.14, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid is sourced from PubChem (CID 19755689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).