[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate

C18H14Cl2N2O5 — CID 167969589

IUPAC[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)C(OC(=O)c1cccc2c1[nH]c(=O)n2C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N2O5/c1-22-13-5-3-4-11(14(13)21-18(22)25)16(23)27-15(17(24)26-2)10-7-6-9(19)8-12(10)20/h3-8,15H,1-2H3,(H,21,25)
InChIKeyRWUMMDPRCSXXPD-UHFFFAOYSA-N
MW409.23 g/mol
LogP3.24
Rot. Bonds4

About [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate

[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate (PubChem CID 167969589) has the molecular formula C18H14Cl2N2O5 and a molecular weight of 409.23 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate
PubChem CID167969589
Molecular FormulaC18H14Cl2N2O5
Molecular Weight409.23 g/mol
Exact Mass408.03
IUPAC Name[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)C(OC(=O)c1cccc2c1[nH]c(=O)n2C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N2O5/c1-22-13-5-3-4-11(14(13)21-18(22)25)16(23)27-15(17(24)26-2)10-7-6-9(19)8-12(10)20/h3-8,15H,1-2H3,(H,21,25)
InChIKeyRWUMMDPRCSXXPD-UHFFFAOYSA-N
XLogP3.24
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 167978222
[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 167876177
(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
CID 177426397
methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate
CID 125465921
N-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 55758083
methyl 4-(3-chlorophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate
CID 117225195
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785320
[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328
methyl (2R)-2-(2-chlorophenyl)-2-(2,5-dichlorophenyl)sulfonyloxyacetate
CID 87948366
methyl 3-[1-(2,4-dichlorophenyl)ethyl-methylcarbamoyl]benzoate
CID 51117205
3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid
CID 84699282
methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
CID 117305843

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate (CID 167969589) is [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate is COC(=O)C(OC(=O)c1cccc2c1[nH]c(=O)n2C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate?
The InChIKey is RWUMMDPRCSXXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5/c1-22-13-5-3-4-11(14(13)21-18(22)25)16(23)27-15(17(24)26-2)10-7-6-9(19)8-12(10)20/h3-8,15H,1-2H3,(H,21,25).
What are the key properties of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate?
[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate has a molecular weight of 409.23 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 167969589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).