methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate

C16H12F2N2O6 — CID 169223443

IUPACmethyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12F2N2O6/c1-25-15(21)11-6-12(17)13(18)7-14(11)19-16(22)26-8-9-2-4-10(5-3-9)20(23)24/h2-7H,8H2,1H3,(H,19,22)
InChIKeyFBEUDZPMJGRTLH-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.41
Rot. Bonds5

About methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate

methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate (PubChem CID 169223443) has the molecular formula C16H12F2N2O6 and a molecular weight of 366.28 g/mol. Its IUPAC name is methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate
PubChem CID169223443
Molecular FormulaC16H12F2N2O6
Molecular Weight366.28 g/mol
Exact Mass366.07
IUPAC Namemethyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12F2N2O6/c1-25-15(21)11-6-12(17)13(18)7-14(11)19-16(22)26-8-9-2-4-10(5-3-9)20(23)24/h2-7H,8H2,1H3,(H,19,22)
InChIKeyFBEUDZPMJGRTLH-UHFFFAOYSA-N
XLogP3.41
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223544
methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223426
(4-fluorophenyl)methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 3455489
(4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate
CID 22600008
(4-nitrophenyl)methyl N-(3-fluorophenyl)carbamate
CID 134125017
methyl 2-[(2,3-dichlorophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223403
ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
CID 169223545
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate
CID 169223553
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223463
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate?
The IUPAC name of methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate (CID 169223443) is methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate.
What is the SMILES notation for methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate?
The canonical SMILES for methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate is COC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate?
The InChIKey is FBEUDZPMJGRTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O6/c1-25-15(21)11-6-12(17)13(18)7-14(11)19-16(22)26-8-9-2-4-10(5-3-9)20(23)24/h2-7H,8H2,1H3,(H,19,22).
What are the key properties of methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate?
methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate has a molecular weight of 366.28 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate is sourced from PubChem (CID 169223443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).