methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate

C20H20ClFN2O2 — CID 135391635

IUPACmethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)N=CN(Cc2ccc(F)c(Cl)c2)C1(C)C
InChIInChI=1S/C20H20ClFN2O2/c1-19(2)20(18(25)26-3,15-7-5-4-6-8-15)23-13-24(19)12-14-9-10-17(22)16(21)11-14/h4-11,13H,12H2,1-3H3
InChIKeyZMPLIKUVRXXYHE-UHFFFAOYSA-N
MW374.84 g/mol
LogP4.17
Rot. Bonds4

About methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate

methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate (PubChem CID 135391635) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate
PubChem CID135391635
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Namemethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)N=CN(Cc2ccc(F)c(Cl)c2)C1(C)C
InChIInChI=1S/C20H20ClFN2O2/c1-19(2)20(18(25)26-3,15-7-5-4-6-8-15)23-13-24(19)12-14-9-10-17(22)16(21)11-14/h4-11,13H,12H2,1-3H3
InChIKeyZMPLIKUVRXXYHE-UHFFFAOYSA-N
XLogP4.17
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R,5R)-3-benzyl-4-(4-chlorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 42630201
ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591620
methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate
CID 90667277
methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 54766769
methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
CID 23629772
methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
CID 23629884
methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate
CID 23629936
methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
CID 23629937
methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
CID 23629938
methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
CID 23629971
methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
CID 23630000
methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 23630036

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate?
The IUPAC name of methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate (CID 135391635) is methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate is COC(=O)C1(c2ccccc2)N=CN(Cc2ccc(F)c(Cl)c2)C1(C)C.
What is the InChIKey of methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate?
The InChIKey is ZMPLIKUVRXXYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-19(2)20(18(25)26-3,15-7-5-4-6-8-15)23-13-24(19)12-14-9-10-17(22)16(21)11-14/h4-11,13H,12H2,1-3H3.
What are the key properties of methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate?
methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate has a molecular weight of 374.84 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethyl-4-phenylimidazole-4-carboxylate is sourced from PubChem (CID 135391635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).