methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate

C20H15ClFN3O4 — CID 158263216

IUPACmethyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(CC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C20H15ClFN3O4/c1-29-20(28)18-17(23-10-24-18)19(27)25-13-5-2-11(3-6-13)8-16(26)14-7-4-12(22)9-15(14)21/h2-7,9-10H,8H2,1H3,(H,23,24)(H,25,27)
InChIKeyGICXKVFSKLNTCK-UHFFFAOYSA-N
MW415.81 g/mol
LogP3.67
Rot. Bonds6

About methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate

methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 158263216) has the molecular formula C20H15ClFN3O4 and a molecular weight of 415.81 g/mol. Its IUPAC name is methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID158263216
Molecular FormulaC20H15ClFN3O4
Molecular Weight415.81 g/mol
Exact Mass415.07
IUPAC Namemethyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(CC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C20H15ClFN3O4/c1-29-20(28)18-17(23-10-24-18)19(27)25-13-5-2-11(3-6-13)8-16(26)14-7-4-12(22)9-15(14)21/h2-7,9-10H,8H2,1H3,(H,23,24)(H,25,27)
InChIKeyGICXKVFSKLNTCK-UHFFFAOYSA-N
XLogP3.67
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate (CID 158263216) is methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1C(=O)Nc1ccc(CC(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is GICXKVFSKLNTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O4/c1-29-20(28)18-17(23-10-24-18)19(27)25-13-5-2-11(3-6-13)8-16(26)14-7-4-12(22)9-15(14)21/h2-7,9-10H,8H2,1H3,(H,23,24)(H,25,27).
What are the key properties of methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 415.81 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 158263216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).