methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate

C17H14F2N2O6 — CID 169223544

IUPACmethyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H14F2N2O6/c1-9-4-3-5-10(15(9)21(24)25)8-27-17(23)20-14-7-13(19)12(18)6-11(14)16(22)26-2/h3-7H,8H2,1-2H3,(H,20,23)
InChIKeyDJPYLPYYIPJZRI-UHFFFAOYSA-N
MW380.30 g/mol
LogP3.72
Rot. Bonds5

About methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate

methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate (PubChem CID 169223544) has the molecular formula C17H14F2N2O6 and a molecular weight of 380.30 g/mol. Its IUPAC name is methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate
PubChem CID169223544
Molecular FormulaC17H14F2N2O6
Molecular Weight380.30 g/mol
Exact Mass380.08
IUPAC Namemethyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H14F2N2O6/c1-9-4-3-5-10(15(9)21(24)25)8-27-17(23)20-14-7-13(19)12(18)6-11(14)16(22)26-2/h3-7H,8H2,1-2H3,(H,20,23)
InChIKeyDJPYLPYYIPJZRI-UHFFFAOYSA-N
XLogP3.72
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 53.72
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 2-[(2,3-dichlorophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223403
methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223443
methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate
CID 169223401
methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223426
methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate
CID 169223553
methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223463
(3-methyl-2-nitrophenyl)methyl carbonochloridate
CID 87481988
(3-methyl-2-nitrophenyl)methyl carbonobromidate
CID 90976440
(2-fluorophenyl)methyl N-(2,4-dimethylphenyl)carbamate
CID 127520358
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
CID 91720215
ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
CID 169223545

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate?
The IUPAC name of methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate (CID 169223544) is methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate.
What is the SMILES notation for methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate?
The canonical SMILES for methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate is COC(=O)c1cc(F)c(F)cc1NC(=O)OCc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate?
The InChIKey is DJPYLPYYIPJZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O6/c1-9-4-3-5-10(15(9)21(24)25)8-27-17(23)20-14-7-13(19)12(18)6-11(14)16(22)26-2/h3-7H,8H2,1-2H3,(H,20,23).
What are the key properties of methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate?
methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate has a molecular weight of 380.30 g/mol, XLogP of 3.72, 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-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate is sourced from PubChem (CID 169223544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).