5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid

C23H21N3O2 — CID 88918505

IUPAC5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid
SMILESC=C/C=C(\C=C/N)c1[nH]c(-c2ccccc2)nc1-c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C23H21N3O2/c1-3-7-16(12-13-24)20-21(18-11-10-15(2)19(14-18)23(27)28)26-22(25-20)17-8-5-4-6-9-17/h3-14H,1,24H2,2H3,(H,25,26)(H,27,28)/b13-12-,16-7+
InChIKeyLXDBJAJAKFCBSW-ZLPABOSZSA-N
MW371.44 g/mol
LogP4.79
Rot. Bonds6

About 5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid

5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid (PubChem CID 88918505) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid
PubChem CID88918505
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid
SMILESC=C/C=C(\C=C/N)c1[nH]c(-c2ccccc2)nc1-c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C23H21N3O2/c1-3-7-16(12-13-24)20-21(18-11-10-15(2)19(14-18)23(27)28)26-22(25-20)17-8-5-4-6-9-17/h3-14H,1,24H2,2H3,(H,25,26)(H,27,28)/b13-12-,16-7+
InChIKeyLXDBJAJAKFCBSW-ZLPABOSZSA-N
XLogP4.79
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46845425
3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
4-(4-Phenyl-5-p-tolyl-1H-imidazol-2-yl)-benzoic acid
CID 1101900
4''-(2-(5-neopentyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 25025858
2-[2-(1H-benzimidazol-2-yl)-5-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603363
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603393
4-[(1h-Naphtho[2,3-d]imidazol-2-ylmethyl)amino]benzoic acid
CID 246676
4''-(2-(5-benzyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46881416
2-[4-[2-[5-[(2-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881471
2-[4-[2-[5-[(3-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881472

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid (CID 88918505) is 5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid is C=C/C=C(\C=C/N)c1[nH]c(-c2ccccc2)nc1-c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid?
The InChIKey is LXDBJAJAKFCBSW-ZLPABOSZSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-3-7-16(12-13-24)20-21(18-11-10-15(2)19(14-18)23(27)28)26-22(25-20)17-8-5-4-6-9-17/h3-14H,1,24H2,2H3,(H,25,26)(H,27,28)/b13-12-,16-7+.
What are the key properties of 5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid?
5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid has a molecular weight of 371.44 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-phenyl-1H-imidazol-4-yl]-2-methylbenzoic acid is sourced from PubChem (CID 88918505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).