4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid

C33H38O5 — CID 19755683

IUPAC4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid
SMILESO=C(O)CCCCC(/C=C/c1cccc(CCCCCOc2ccccc2)c1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H38O5/c34-32(35)16-7-6-11-27(25-29-19-21-30(22-20-29)33(36)37)17-18-28-13-9-12-26(24-28)10-3-2-8-23-38-31-14-4-1-5-15-31/h1,4-5,9,12-15,17-22,24,27H,2-3,6-8,10-11,16,23,25H2,(H,34,35)(H,36,37)/b18-17+
InChIKeyHVGZJEPPDOIRLD-ISLYRVAYSA-N
MW514.66 g/mol
LogP7.69
Rot. Bonds17

About 4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid

4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid (PubChem CID 19755683) has the molecular formula C33H38O5 and a molecular weight of 514.66 g/mol. Its IUPAC name is 4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid.

Molecular Properties

Compound Name4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid
PubChem CID19755683
Molecular FormulaC33H38O5
Molecular Weight514.66 g/mol
Exact Mass514.27
IUPAC Name4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid
SMILESO=C(O)CCCCC(/C=C/c1cccc(CCCCCOc2ccccc2)c1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H38O5/c34-32(35)16-7-6-11-27(25-29-19-21-30(22-20-29)33(36)37)17-18-28-13-9-12-26(24-28)10-3-2-8-23-38-31-14-4-1-5-15-31/h1,4-5,9,12-15,17-22,24,27H,2-3,6-8,10-11,16,23,25H2,(H,34,35)(H,36,37)/b18-17+
InChIKeyHVGZJEPPDOIRLD-ISLYRVAYSA-N
XLogP7.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 57.69
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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Related Compounds

4-[6-carboxy-2-[(Z)-2-[3-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid
CID 67853288
4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid
CID 19755689
4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid
CID 67853252
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-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid
CID 59210640
4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210618
4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid
CID 68709405
4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210824
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210725

Frequently Asked Questions

What is the IUPAC name of 4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid?
The IUPAC name of 4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid (CID 19755683) is 4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid.
What is the SMILES notation for 4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid?
The canonical SMILES for 4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid is O=C(O)CCCCC(/C=C/c1cccc(CCCCCOc2ccccc2)c1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid?
The InChIKey is HVGZJEPPDOIRLD-ISLYRVAYSA-N. The full InChI is InChI=1S/C33H38O5/c34-32(35)16-7-6-11-27(25-29-19-21-30(22-20-29)33(36)37)17-18-28-13-9-12-26(24-28)10-3-2-8-23-38-31-14-4-1-5-15-31/h1,4-5,9,12-15,17-22,24,27H,2-3,6-8,10-11,16,23,25H2,(H,34,35)(H,36,37)/b18-17+.
What are the key properties of 4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid?
4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid has a molecular weight of 514.66 g/mol, XLogP of 7.69, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-carboxy-2-[(E)-2-[3-(5-phenoxypentyl)phenyl]ethenyl]hexyl]benzoic acid is sourced from PubChem (CID 19755683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).