2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid

C25H30N2O4 — CID 139614652

IUPAC2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid
SMILESCOc1cccc(-c2cnc(CCCCCCOCC(=O)O)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C25H30N2O4/c1-19-11-13-21(14-12-19)27-23(20-8-7-9-22(16-20)30-2)17-26-24(27)10-5-3-4-6-15-31-18-25(28)29/h7-9,11-14,16-17H,3-6,10,15,18H2,1-2H3,(H,28,29)
InChIKeyINHXQAMKMJPMGH-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.06
Rot. Bonds12

About 2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid

2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid (PubChem CID 139614652) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid.

Molecular Properties

Compound Name2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid
PubChem CID139614652
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid
SMILESCOc1cccc(-c2cnc(CCCCCCOCC(=O)O)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C25H30N2O4/c1-19-11-13-21(14-12-19)27-23(20-8-7-9-22(16-20)30-2)17-26-24(27)10-5-3-4-6-15-31-18-25(28)29/h7-9,11-14,16-17H,3-6,10,15,18H2,1-2H3,(H,28,29)
InChIKeyINHXQAMKMJPMGH-UHFFFAOYSA-N
XLogP5.06
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[5-(3-hydroxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid
CID 139614630
2-[5-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]oxypentoxy]acetic acid
CID 139614640
8-[1-(4-methylphenyl)-5-phenylimidazol-2-yl]oxyoctanoic acid
CID 139614614
5-(3-methoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 126460185
4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid
CID 71241990
5-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 126468009
N-[(2R)-butan-2-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 7431429
5-(3-phenoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 162469151
N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631042
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
1-(3-ethoxypropyl)-3-[1-(2-methoxyethyl)-5-(3-methoxyphenyl)imidazol-2-yl]urea
CID 22577970
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30443185

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid?
The IUPAC name of 2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid (CID 139614652) is 2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid.
What is the SMILES notation for 2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid?
The canonical SMILES for 2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid is COc1cccc(-c2cnc(CCCCCCOCC(=O)O)n2-c2ccc(C)cc2)c1.
What is the InChIKey of 2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid?
The InChIKey is INHXQAMKMJPMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-19-11-13-21(14-12-19)27-23(20-8-7-9-22(16-20)30-2)17-26-24(27)10-5-3-4-6-15-31-18-25(28)29/h7-9,11-14,16-17H,3-6,10,15,18H2,1-2H3,(H,28,29).
What are the key properties of 2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid?
2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid has a molecular weight of 422.53 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(3-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]hexoxy]acetic acid is sourced from PubChem (CID 139614652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).