ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate

C32H30N2O4S — CID 172640776

IUPACethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H30N2O4S/c1-3-38-31(35)32(27-17-11-6-12-18-27)29(25-19-21-28(22-20-25)39(2,36)37)34(23-24-13-7-4-8-14-24)30(33-32)26-15-9-5-10-16-26/h4-22,29H,3,23H2,1-2H3
InChIKeyDBUWXLWBFHTZCV-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.55
Rot. Bonds8

About ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate

ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate (PubChem CID 172640776) has the molecular formula C32H30N2O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
PubChem CID172640776
Molecular FormulaC32H30N2O4S
Molecular Weight538.67 g/mol
Exact Mass538.19
IUPAC Nameethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H30N2O4S/c1-3-38-31(35)32(27-17-11-6-12-18-27)29(25-19-21-28(22-20-25)39(2,36)37)34(23-24-13-7-4-8-14-24)30(33-32)26-15-9-5-10-16-26/h4-22,29H,3,23H2,1-2H3
InChIKeyDBUWXLWBFHTZCV-UHFFFAOYSA-N
XLogP5.55
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R*,5R*)-1-Benzyl-2,4,5-triphenyl-4,5-dihydro-1H-imidazole-4-carboxylic acid ethyl ester
CID 25210570
ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231810
ethyl (4R,5R)-3-benzyl-4-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591590
ethyl 3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25261861
methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231639
propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591542
propan-2-yl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591543
ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591609
ethyl (4R,5R)-3-[(4-fluorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591619
ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591678
ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 71761864
ethyl (4R,5R)-3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 71761865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate (CID 172640776) is ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate is CCOC(=O)C1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The InChIKey is DBUWXLWBFHTZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4S/c1-3-38-31(35)32(27-17-11-6-12-18-27)29(25-19-21-28(22-20-25)39(2,36)37)34(23-24-13-7-4-8-14-24)30(33-32)26-15-9-5-10-16-26/h4-22,29H,3,23H2,1-2H3.
What are the key properties of ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate has a molecular weight of 538.67 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 172640776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).