(3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

C21H20Cl2N2O2 — CID 66771492

IUPAC(3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCc1cccc([C@H](C)c2nccn2C(=O)OCc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C21H20Cl2N2O2/c1-13-5-4-6-17(14(13)2)15(3)20-24-9-10-25(20)21(26)27-12-16-7-8-18(22)19(23)11-16/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyJACBLIZSXBXEEP-HNNXBMFYSA-N
MW403.31 g/mol
LogP6.14
Rot. Bonds4

About (3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

(3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (PubChem CID 66771492) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
PubChem CID66771492
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Name(3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCc1cccc([C@H](C)c2nccn2C(=O)OCc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C21H20Cl2N2O2/c1-13-5-4-6-17(14(13)2)15(3)20-24-9-10-25(20)21(26)27-12-16-7-8-18(22)19(23)11-16/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyJACBLIZSXBXEEP-HNNXBMFYSA-N
XLogP6.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771479
(3-ethoxyphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66775201
(4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771496
2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771474
(2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771596
2-ethylbutyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771691
2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66773203
ethyl 2-propan-2-ylimidazole-1-carboxylate
CID 15557002
4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid
CID 67081874
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(2-methylphenyl)methyl]imidazole
CID 66771389
2-[(3,4-dichlorophenyl)methoxy]-3-methylbenzoic acid
CID 63463861

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (CID 66771492) is (3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is Cc1cccc([C@H](C)c2nccn2C(=O)OCc2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of (3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The InChIKey is JACBLIZSXBXEEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-13-5-4-6-17(14(13)2)15(3)20-24-9-10-25(20)21(26)27-12-16-7-8-18(22)19(23)11-16/h4-11,15H,12H2,1-3H3/t15-/m0/s1.
What are the key properties of (3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
(3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate has a molecular weight of 403.31 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 66771492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).