[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

C18H15ClF2N2O7 — CID 41407103

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H15ClF2N2O7/c1-28-14-6-11(13(23(26)27)7-15(14)30-18(20)21)17(25)29-9-16(24)22-8-10-4-2-3-5-12(10)19/h2-7,18H,8-9H2,1H3,(H,22,24)
InChIKeyWHZQWAWFSCDYCJ-UHFFFAOYSA-N
MW444.77 g/mol
LogP3.33
Rot. Bonds9

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (PubChem CID 41407103) has the molecular formula C18H15ClF2N2O7 and a molecular weight of 444.77 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
PubChem CID41407103
Molecular FormulaC18H15ClF2N2O7
Molecular Weight444.77 g/mol
Exact Mass444.05
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H15ClF2N2O7/c1-28-14-6-11(13(23(26)27)7-15(14)30-18(20)21)17(25)29-9-16(24)22-8-10-4-2-3-5-12(10)19/h2-7,18H,8-9H2,1H3,(H,22,24)
InChIKeyWHZQWAWFSCDYCJ-UHFFFAOYSA-N
XLogP3.33
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.77
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676097
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353384
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691757
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407382
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676058
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407219
2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 37228548
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7468025
[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2438182

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (CID 41407103) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The InChIKey is WHZQWAWFSCDYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N2O7/c1-28-14-6-11(13(23(26)27)7-15(14)30-18(20)21)17(25)29-9-16(24)22-8-10-4-2-3-5-12(10)19/h2-7,18H,8-9H2,1H3,(H,22,24).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate has a molecular weight of 444.77 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 41407103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).