[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate

C18H13ClF2N2O7 — CID 2445156

IUPAC[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)OCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13ClF2N2O7/c19-12-5-11(6-13(7-12)23(27)28)17(26)22-8-16(25)29-9-15(24)10-1-3-14(4-2-10)30-18(20)21/h1-7,18H,8-9H2,(H,22,26)
InChIKeyGGIWEJPVSHWUMW-UHFFFAOYSA-N
MW442.76 g/mol
LogP3.01
Rot. Bonds9

About [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate (PubChem CID 2445156) has the molecular formula C18H13ClF2N2O7 and a molecular weight of 442.76 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
PubChem CID2445156
Molecular FormulaC18H13ClF2N2O7
Molecular Weight442.76 g/mol
Exact Mass442.04
IUPAC Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)OCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13ClF2N2O7/c19-12-5-11(6-13(7-12)23(27)28)17(26)22-8-16(25)29-9-15(24)10-1-3-14(4-2-10)30-18(20)21/h1-7,18H,8-9H2,(H,22,26)
InChIKeyGGIWEJPVSHWUMW-UHFFFAOYSA-N
XLogP3.01
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.76
LogP ≤ 53.01
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-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
CID 2416971
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
CID 2417909
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 9112906
[2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 2185288
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate
CID 19895552
phenacyl 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetate
CID 7580682
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363611

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate (CID 2445156) is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate is O=C(CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)OCC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
The InChIKey is GGIWEJPVSHWUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O7/c19-12-5-11(6-13(7-12)23(27)28)17(26)22-8-16(25)29-9-15(24)10-1-3-14(4-2-10)30-18(20)21/h1-7,18H,8-9H2,(H,22,26).
What are the key properties of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate has a molecular weight of 442.76 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2445156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).