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

C29H39NO5 — CID 59210586

IUPAC4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
SMILESCN(C)CCCCCOc1ccccc1/C=C/C(CCCCC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H39NO5/c1-30(2)20-8-3-9-21-35-27-12-6-5-11-25(27)17-14-23(10-4-7-13-28(31)32)22-24-15-18-26(19-16-24)29(33)34/h5-6,11-12,14-19,23H,3-4,7-10,13,20-22H2,1-2H3,(H,31,32)(H,33,34)/b17-14+
InChIKeyGWJQCGCNVQVLOW-SAPNQHFASA-N
MW481.63 g/mol
LogP6.01
Rot. Bonds17

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

4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid (PubChem CID 59210586) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is 4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid.

Molecular Properties

Compound Name4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
PubChem CID59210586
Molecular FormulaC29H39NO5
Molecular Weight481.63 g/mol
Exact Mass481.28
IUPAC Name4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
SMILESCN(C)CCCCCOc1ccccc1/C=C/C(CCCCC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H39NO5/c1-30(2)20-8-3-9-21-35-27-12-6-5-11-25(27)17-14-23(10-4-7-13-28(31)32)22-24-15-18-26(19-16-24)29(33)34/h5-6,11-12,14-19,23H,3-4,7-10,13,20-22H2,1-2H3,(H,31,32)(H,33,34)/b17-14+
InChIKeyGWJQCGCNVQVLOW-SAPNQHFASA-N
XLogP6.01
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 56.01
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-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210706
4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 72531568
4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210618
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-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210725
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-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210769
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
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-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid
CID 68709405

Frequently Asked Questions

What is the IUPAC name of 4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?
The IUPAC name of 4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid (CID 59210586) is 4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid.
What is the SMILES notation for 4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?
The canonical SMILES for 4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid is CN(C)CCCCCOc1ccccc1/C=C/C(CCCCC(=O)O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?
The InChIKey is GWJQCGCNVQVLOW-SAPNQHFASA-N. The full InChI is InChI=1S/C29H39NO5/c1-30(2)20-8-3-9-21-35-27-12-6-5-11-25(27)17-14-23(10-4-7-13-28(31)32)22-24-15-18-26(19-16-24)29(33)34/h5-6,11-12,14-19,23H,3-4,7-10,13,20-22H2,1-2H3,(H,31,32)(H,33,34)/b17-14+.
What are the key properties of 4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?
4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid has a molecular weight of 481.63 g/mol, XLogP of 6.01, 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-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid is sourced from PubChem (CID 59210586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).