[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

C17H12FNO8 — CID 18194108

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)cc1F
InChIInChI=1S/C17H12FNO8/c1-24-14-3-2-9(4-11(14)18)13(20)7-25-17(21)10-5-15-16(27-8-26-15)6-12(10)19(22)23/h2-6H,7-8H2,1H3
InChIKeyKCIVBOZWDFVDBB-UHFFFAOYSA-N
MW377.28 g/mol
LogP2.51
Rot. Bonds6

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18194108) has the molecular formula C17H12FNO8 and a molecular weight of 377.28 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18194108
Molecular FormulaC17H12FNO8
Molecular Weight377.28 g/mol
Exact Mass377.05
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)cc1F
InChIInChI=1S/C17H12FNO8/c1-24-14-3-2-9(4-11(14)18)13(20)7-25-17(21)10-5-15-16(27-8-26-15)6-12(10)19(22)23/h2-6H,7-8H2,1H3
InChIKeyKCIVBOZWDFVDBB-UHFFFAOYSA-N
XLogP2.51
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407292
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
(5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194104
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 30990173
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193920
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523548
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235698
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7491072

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18194108) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is COc1ccc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is KCIVBOZWDFVDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO8/c1-24-14-3-2-9(4-11(14)18)13(20)7-25-17(21)10-5-15-16(27-8-26-15)6-12(10)19(22)23/h2-6H,7-8H2,1H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 377.28 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18194108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).