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

C33H32N2O4 — CID 25262002

IUPAC(3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
SMILESCOc1ccc(COC(=O)C2(C)N=C(c3ccccc3)N(Cc3ccccc3)C2c2ccccc2)cc1OC
InChIInChI=1S/C33H32N2O4/c1-33(32(36)39-23-25-19-20-28(37-2)29(21-25)38-3)30(26-15-9-5-10-16-26)35(22-24-13-7-4-8-14-24)31(34-33)27-17-11-6-12-18-27/h4-21,30H,22-23H2,1-3H3
InChIKeyBCDSHISABTZFHS-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.21
Rot. Bonds9

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

(3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate (PubChem CID 25262002) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
PubChem CID25262002
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name(3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
SMILESCOc1ccc(COC(=O)C2(C)N=C(c3ccccc3)N(Cc3ccccc3)C2c2ccccc2)cc1OC
InChIInChI=1S/C33H32N2O4/c1-33(32(36)39-23-25-19-20-28(37-2)29(21-25)38-3)30(26-15-9-5-10-16-26)35(22-24-13-7-4-8-14-24)31(34-33)27-17-11-6-12-18-27/h4-21,30H,22-23H2,1-3H3
InChIKeyBCDSHISABTZFHS-UHFFFAOYSA-N
XLogP6.21
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate (CID 25262002) is (3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate is COc1ccc(COC(=O)C2(C)N=C(c3ccccc3)N(Cc3ccccc3)C2c2ccccc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The InChIKey is BCDSHISABTZFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-33(32(36)39-23-25-19-20-28(37-2)29(21-25)38-3)30(26-15-9-5-10-16-26)35(22-24-13-7-4-8-14-24)31(34-33)27-17-11-6-12-18-27/h4-21,30H,22-23H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
(3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 25262002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).