methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate

C18H15ClF2N2O4 — CID 86995788

IUPACmethyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(=O)NC(C)c2ccccc2Cl)c(F)cc1F
InChIInChI=1S/C18H15ClF2N2O4/c1-9(10-5-3-4-6-12(10)19)22-16(24)17(25)23-15-7-11(18(26)27-2)13(20)8-14(15)21/h3-9H,1-2H3,(H,22,24)(H,23,25)
InChIKeyWNQTUXGHDGUCFE-UHFFFAOYSA-N
MW396.78 g/mol
LogP3.22
Rot. Bonds4

About methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate

methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate (PubChem CID 86995788) has the molecular formula C18H15ClF2N2O4 and a molecular weight of 396.78 g/mol. Its IUPAC name is methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate
PubChem CID86995788
Molecular FormulaC18H15ClF2N2O4
Molecular Weight396.78 g/mol
Exact Mass396.07
IUPAC Namemethyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(=O)NC(C)c2ccccc2Cl)c(F)cc1F
InChIInChI=1S/C18H15ClF2N2O4/c1-9(10-5-3-4-6-12(10)19)22-16(24)17(25)23-15-7-11(18(26)27-2)13(20)8-14(15)21/h3-9H,1-2H3,(H,22,24)(H,23,25)
InChIKeyWNQTUXGHDGUCFE-UHFFFAOYSA-N
XLogP3.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate with MolForge

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Related Compounds

methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate
CID 78879480
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118
N-[1-(2-chlorophenyl)ethyl]-2-fluoro-4-methoxybenzamide
CID 86906510
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 24659361
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate
CID 43714429
N-(2,4-difluorophenyl)-N'-[(1R)-1-phenylethyl]oxamide
CID 7393082
N-(2,5-difluorophenyl)-N'-(1-phenylethyl)oxamide
CID 44998519
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108512480
methyl 4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoate
CID 43680646
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,4,5-trimethoxybenzamide
CID 26907645

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate (CID 86995788) is methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)C(=O)NC(C)c2ccccc2Cl)c(F)cc1F.
What is the InChIKey of methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate?
The InChIKey is WNQTUXGHDGUCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N2O4/c1-9(10-5-3-4-6-12(10)19)22-16(24)17(25)23-15-7-11(18(26)27-2)13(20)8-14(15)21/h3-9H,1-2H3,(H,22,24)(H,23,25).
What are the key properties of methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate?
methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate has a molecular weight of 396.78 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 86995788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).