4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid

C30H28N2O5 — CID 76703821

IUPAC4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid
SMILESCCn1cc(-c2ccc(C(=O)O)cc2)nc1C=Cc1ccc(-c2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C30H28N2O5/c1-2-32-20-27(24-10-12-25(13-11-24)30(35)36)31-28(32)18-7-21-5-8-22(9-6-21)23-14-16-26(17-15-23)37-19-3-4-29(33)34/h5-18,20H,2-4,19H2,1H3,(H,33,34)(H,35,36)
InChIKeyRZRAETWIKFDBHV-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.35
Rot. Bonds11

About 4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid

4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid (PubChem CID 76703821) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid
PubChem CID76703821
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid
SMILESCCn1cc(-c2ccc(C(=O)O)cc2)nc1C=Cc1ccc(-c2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C30H28N2O5/c1-2-32-20-27(24-10-12-25(13-11-24)30(35)36)31-28(32)18-7-21-5-8-22(9-6-21)23-14-16-26(17-15-23)37-19-3-4-29(33)34/h5-18,20H,2-4,19H2,1H3,(H,33,34)(H,35,36)
InChIKeyRZRAETWIKFDBHV-UHFFFAOYSA-N
XLogP6.35
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid
CID 67049574
4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
CID 58211910
4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid
CID 70199165
4-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
CID 67049305
methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
CID 67049193
4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid
CID 67048938
4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]butanoic acid;5-(2,4-dichlorophenyl)-2-[2-[4-(4-methoxyphenyl)phenyl]ethenyl]-1H-imidazole
CID 173215481
4-[4-[(Z)-2-(4-aminophenyl)ethenyl]phenoxy]butanoic acid
CID 69438444
4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid
CID 102014240
4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid
CID 58211836
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid (CID 76703821) is 4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid is CCn1cc(-c2ccc(C(=O)O)cc2)nc1C=Cc1ccc(-c2ccc(OCCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid?
The InChIKey is RZRAETWIKFDBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-2-32-20-27(24-10-12-25(13-11-24)30(35)36)31-28(32)18-7-21-5-8-22(9-6-21)23-14-16-26(17-15-23)37-19-3-4-29(33)34/h5-18,20H,2-4,19H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid?
4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid has a molecular weight of 496.56 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-1-ethylimidazol-4-yl]benzoic acid is sourced from PubChem (CID 76703821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).