(4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid

C25H24N2O3 — CID 135002733

IUPAC(4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid
SMILESCOc1ccc([C@@H]2N(Cc3ccccc3)C(C)=N[C@]2(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H24N2O3/c1-18-26-25(24(28)29,21-11-7-4-8-12-21)23(20-13-15-22(30-2)16-14-20)27(18)17-19-9-5-3-6-10-19/h3-16,23H,17H2,1-2H3,(H,28,29)/t23-,25+/m0/s1
InChIKeyUKFOEMHCABDTOL-UKILVPOCSA-N
MW400.48 g/mol
LogP4.65
Rot. Bonds6

About (4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid

(4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid (PubChem CID 135002733) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid
PubChem CID135002733
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid
SMILESCOc1ccc([C@@H]2N(Cc3ccccc3)C(C)=N[C@]2(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H24N2O3/c1-18-26-25(24(28)29,21-11-7-4-8-12-21)23(20-13-15-22(30-2)16-14-20)27(18)17-19-9-5-3-6-10-19/h3-16,23H,17H2,1-2H3,(H,28,29)/t23-,25+/m0/s1
InChIKeyUKFOEMHCABDTOL-UKILVPOCSA-N
XLogP4.65
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-3-benzyl-5,5-bis(4-methoxyphenyl)imidazol-4-one
CID 76324855
ethyl (4R,5R)-3-benzyl-4-(4-methoxyphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591589
ethyl (4R,5R)-3-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591608
ethyl (4R,5R)-3-benzyl-2-(4-methoxyphenyl)-4,5-diphenyl-4H-imidazole-5-carboxylate
CID 71762098
ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762099
2-[4-Methoxy-3-[2-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44206397
5-benzyl-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-imidazole-5-carboxylic acid
CID 60100942
(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 139413516
3-[Benzyl(1-phenylethyl)amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 139413517
3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 139413518
1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942081
1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942269

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid?
The IUPAC name of (4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid (CID 135002733) is (4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid?
The canonical SMILES for (4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid is COc1ccc([C@@H]2N(Cc3ccccc3)C(C)=N[C@]2(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid?
The InChIKey is UKFOEMHCABDTOL-UKILVPOCSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-18-26-25(24(28)29,21-11-7-4-8-12-21)23(20-13-15-22(30-2)16-14-20)27(18)17-19-9-5-3-6-10-19/h3-16,23H,17H2,1-2H3,(H,28,29)/t23-,25+/m0/s1.
What are the key properties of (4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid?
(4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid is sourced from PubChem (CID 135002733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).