4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid

C27H33BrO5 — CID 59210706

IUPAC4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid
SMILESO=C(O)CCCCC(/C=C/c1ccccc1OCCCCCBr)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33BrO5/c28-18-6-1-7-19-33-25-10-4-3-9-23(25)15-12-21(8-2-5-11-26(29)30)20-22-13-16-24(17-14-22)27(31)32/h3-4,9-10,12-17,21H,1-2,5-8,11,18-20H2,(H,29,30)(H,31,32)/b15-12+
InChIKeyGDGDUVBFMHCBDA-NTCAYCPXSA-N
MW517.46 g/mol
LogP6.85
Rot. Bonds16

About 4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid

4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid (PubChem CID 59210706) has the molecular formula C27H33BrO5 and a molecular weight of 517.46 g/mol. Its IUPAC name is 4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid
PubChem CID59210706
Molecular FormulaC27H33BrO5
Molecular Weight517.46 g/mol
Exact Mass516.15
IUPAC Name4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid
SMILESO=C(O)CCCCC(/C=C/c1ccccc1OCCCCCBr)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33BrO5/c28-18-6-1-7-19-33-25-10-4-3-9-23(25)15-12-21(8-2-5-11-26(29)30)20-22-13-16-24(17-14-22)27(31)32/h3-4,9-10,12-17,21H,1-2,5-8,11,18-20H2,(H,29,30)(H,31,32)/b15-12+
InChIKeyGDGDUVBFMHCBDA-NTCAYCPXSA-N
XLogP6.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
CID 2802556
4-(Heptyloxy)-4'-biphenylcarboxylic Acid
CID 4433908
4-(4-Tert-butylphenoxymethyl)benzoic acid
CID 585049
4-((4-Methoxyphenoxy)methyl)benzoic acid
CID 649175
4-(4-Oxo-4h-Chromen-2-Yl)benzoic Acid
CID 5272796
4-(4-phenoxybenzoyl)benzoic Acid
CID 10087225
4-[4-Benzyloxy)benzoyl]benzoic acid
CID 11616925
(E)-p-(2-(4,4-Dimethylchroman-6-yl)propenyl)benzoic acid
CID 6366138
2'-Methoxy-biphenyl-4-carboxylic acid
CID 2759548
4-(2-Bromophenoxymethyl)benzoic acid
CID 585015
4-((2-Methoxyphenoxy)methyl)benzoic acid
CID 585603
4-((4-Formylphenoxy)methyl)benzoic acid
CID 882936

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid?
The IUPAC name of 4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid (CID 59210706) is 4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid is O=C(O)CCCCC(/C=C/c1ccccc1OCCCCCBr)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid?
The InChIKey is GDGDUVBFMHCBDA-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H33BrO5/c28-18-6-1-7-19-33-25-10-4-3-9-23(25)15-12-21(8-2-5-11-26(29)30)20-22-13-16-24(17-14-22)27(31)32/h3-4,9-10,12-17,21H,1-2,5-8,11,18-20H2,(H,29,30)(H,31,32)/b15-12+.
What are the key properties of 4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid?
4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid has a molecular weight of 517.46 g/mol, XLogP of 6.85, 16 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-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid is sourced from PubChem (CID 59210706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).