3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid

C26H23N3O4 — CID 166392334

IUPAC3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid
SMILESCc1cccc(-c2nc(C(=O)Nc3cc(C(=O)O)ccc3OCc3ccccc3)c(C)[nH]2)c1
InChIInChI=1S/C26H23N3O4/c1-16-7-6-10-19(13-16)24-27-17(2)23(29-24)25(30)28-21-14-20(26(31)32)11-12-22(21)33-15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyBTQATEZRRFATTD-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.22
Rot. Bonds7

About 3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid

3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid (PubChem CID 166392334) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid
PubChem CID166392334
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid
SMILESCc1cccc(-c2nc(C(=O)Nc3cc(C(=O)O)ccc3OCc3ccccc3)c(C)[nH]2)c1
InChIInChI=1S/C26H23N3O4/c1-16-7-6-10-19(13-16)24-27-17(2)23(29-24)25(30)28-21-14-20(26(31)32)11-12-22(21)33-15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyBTQATEZRRFATTD-UHFFFAOYSA-N
XLogP5.22
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-methoxycarbonyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 167899955
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
ethyl N-(5-acetyl-2-phenylmethoxyphenyl)carbamate
CID 21435529
(5-acetyl-2-phenylmethoxyphenyl)urea
CID 21435558
N-(2-fluorophenyl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
CID 66898481
N-(5-acetyl-2-phenylmethoxyphenyl)-2,2-dimethylpropanamide
CID 82156316
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
4-amino-3-[(3-methylphenyl)methoxy]benzoic acid
CID 43379889
3-bromo-N-(2,4-dimethylphenyl)-4-phenylmethoxybenzamide
CID 54793446

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid?
The IUPAC name of 3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid (CID 166392334) is 3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid is Cc1cccc(-c2nc(C(=O)Nc3cc(C(=O)O)ccc3OCc3ccccc3)c(C)[nH]2)c1.
What is the InChIKey of 3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid?
The InChIKey is BTQATEZRRFATTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-16-7-6-10-19(13-16)24-27-17(2)23(29-24)25(30)28-21-14-20(26(31)32)11-12-22(21)33-15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid?
3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid has a molecular weight of 441.49 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]amino]-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 166392334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).