methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate

C17H14F2N2O7 — CID 38082437

IUPACmethyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(OC)c(OC(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14F2N2O7/c1-26-13-4-3-11(8-14(13)28-17(18)19)20-15(22)9-5-10(16(23)27-2)7-12(6-9)21(24)25/h3-8,17H,1-2H3,(H,20,22)
InChIKeyLGUXNBYKHLMZBN-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.24
Rot. Bonds7

About methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 38082437) has the molecular formula C17H14F2N2O7 and a molecular weight of 396.30 g/mol. Its IUPAC name is methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate
PubChem CID38082437
Molecular FormulaC17H14F2N2O7
Molecular Weight396.30 g/mol
Exact Mass396.08
IUPAC Namemethyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(OC)c(OC(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14F2N2O7/c1-26-13-4-3-11(8-14(13)28-17(18)19)20-15(22)9-5-10(16(23)27-2)7-12(6-9)21(24)25/h3-8,17H,1-2H3,(H,20,22)
InChIKeyLGUXNBYKHLMZBN-UHFFFAOYSA-N
XLogP3.24
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.24
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

methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 25348553
N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide
CID 3548718
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 46540432
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
3-chloro-N-[3-(difluoromethoxy)-4-methoxyphenyl]benzamide
CID 38082386
4-(diethylsulfamoyl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]benzamide
CID 31398138

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate (CID 38082437) is methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(OC)c(OC(F)F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is LGUXNBYKHLMZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O7/c1-26-13-4-3-11(8-14(13)28-17(18)19)20-15(22)9-5-10(16(23)27-2)7-12(6-9)21(24)25/h3-8,17H,1-2H3,(H,20,22).
What are the key properties of methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 396.30 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 38082437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).