(3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate

C31H26Cl2N2O2 — CID 25262151

IUPAC(3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
SMILESCC1(C(=O)OCc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C31H26Cl2N2O2/c1-31(30(36)37-21-23-17-18-26(32)27(33)19-23)28(24-13-7-3-8-14-24)35(20-22-11-5-2-6-12-22)29(34-31)25-15-9-4-10-16-25/h2-19,28H,20-21H2,1H3
InChIKeyFWRQDBPHFHZKRJ-UHFFFAOYSA-N
MW529.47 g/mol
LogP7.50
Rot. Bonds7

About (3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate

(3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate (PubChem CID 25262151) has the molecular formula C31H26Cl2N2O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
PubChem CID25262151
Molecular FormulaC31H26Cl2N2O2
Molecular Weight529.47 g/mol
Exact Mass528.14
IUPAC Name(3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
SMILESCC1(C(=O)OCc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C31H26Cl2N2O2/c1-31(30(36)37-21-23-17-18-26(32)27(33)19-23)28(24-13-7-3-8-14-24)35(20-22-11-5-2-6-12-22)29(34-31)25-15-9-4-10-16-25/h2-19,28H,20-21H2,1H3
InChIKeyFWRQDBPHFHZKRJ-UHFFFAOYSA-N
XLogP7.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate (CID 25262151) is (3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate is CC1(C(=O)OCc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)N(Cc2ccccc2)C1c1ccccc1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The InChIKey is FWRQDBPHFHZKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N2O2/c1-31(30(36)37-21-23-17-18-26(32)27(33)19-23)28(24-13-7-3-8-14-24)35(20-22-11-5-2-6-12-22)29(34-31)25-15-9-4-10-16-25/h2-19,28H,20-21H2,1H3.
What are the key properties of (3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
(3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate has a molecular weight of 529.47 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 25262151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).