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

C22H23ClN2O2 — CID 66771474

IUPAC2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCc1cccc([C@H](C)c2nccn2C(=O)OCCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H23ClN2O2/c1-15-5-4-6-20(16(15)2)17(3)21-24-12-13-25(21)22(26)27-14-11-18-7-9-19(23)10-8-18/h4-10,12-13,17H,11,14H2,1-3H3/t17-/m0/s1
InChIKeyVKVJGPBPKZINNP-KRWDZBQOSA-N
MW382.89 g/mol
LogP5.53
Rot. Bonds5

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

2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (PubChem CID 66771474) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
PubChem CID66771474
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCc1cccc([C@H](C)c2nccn2C(=O)OCCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H23ClN2O2/c1-15-5-4-6-20(16(15)2)17(3)21-24-12-13-25(21)22(26)27-14-11-18-7-9-19(23)10-8-18/h4-10,12-13,17H,11,14H2,1-3H3/t17-/m0/s1
InChIKeyVKVJGPBPKZINNP-KRWDZBQOSA-N
XLogP5.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The IUPAC name of 2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (CID 66771474) is 2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The canonical SMILES for 2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is Cc1cccc([C@H](C)c2nccn2C(=O)OCCc2ccc(Cl)cc2)c1C.
What is the InChIKey of 2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The InChIKey is VKVJGPBPKZINNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-15-5-4-6-20(16(15)2)17(3)21-24-12-13-25(21)22(26)27-14-11-18-7-9-19(23)10-8-18/h4-10,12-13,17H,11,14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 66771474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).