[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate

C18H16F2N2O7 — CID 55326225

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1OC(F)F
InChIInChI=1S/C18H16F2N2O7/c1-10(16(23)21-11-5-3-6-12(9-11)22(25)26)28-17(24)13-7-4-8-14(27-2)15(13)29-18(19)20/h3-10,18H,1-2H3,(H,21,23)
InChIKeyZANFKTRUDLXTAV-UHFFFAOYSA-N
MW410.33 g/mol
LogP3.39
Rot. Bonds8

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 55326225) has the molecular formula C18H16F2N2O7 and a molecular weight of 410.33 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate
PubChem CID55326225
Molecular FormulaC18H16F2N2O7
Molecular Weight410.33 g/mol
Exact Mass410.09
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1OC(F)F
InChIInChI=1S/C18H16F2N2O7/c1-10(16(23)21-11-5-3-6-12(9-11)22(25)26)28-17(24)13-7-4-8-14(27-2)15(13)29-18(19)20/h3-10,18H,1-2H3,(H,21,23)
InChIKeyZANFKTRUDLXTAV-UHFFFAOYSA-N
XLogP3.39
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.39
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

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55312104
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586739
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 55385435
(2S)-2-(3-methoxyphenoxy)-N-(3-nitrophenyl)propanamide
CID 30377777
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55307869
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42900821
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4687686
2-(2,3-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 42990450

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate (CID 55326225) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate is COc1cccc(C(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1OC(F)F.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is ZANFKTRUDLXTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O7/c1-10(16(23)21-11-5-3-6-12(9-11)22(25)26)28-17(24)13-7-4-8-14(27-2)15(13)29-18(19)20/h3-10,18H,1-2H3,(H,21,23).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 410.33 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 55326225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).