[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate

C17H15FN2O7 — CID 2518378

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C17H15FN2O7/c1-25-12-5-10(6-13(8-12)26-2)17(22)27-9-16(21)19-15-7-11(20(23)24)3-4-14(15)18/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyFQZJOIMSRMLRFI-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.55
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 2518378) has the molecular formula C17H15FN2O7 and a molecular weight of 378.31 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID2518378
Molecular FormulaC17H15FN2O7
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C17H15FN2O7/c1-25-12-5-10(6-13(8-12)26-2)17(22)27-9-16(21)19-15-7-11(20(23)24)3-4-14(15)18/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyFQZJOIMSRMLRFI-UHFFFAOYSA-N
XLogP2.55
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.55
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

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499754
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531065
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064816
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
3-(3,5-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 134044495
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490761
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840305
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2510111

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate (CID 2518378) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is FQZJOIMSRMLRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O7/c1-25-12-5-10(6-13(8-12)26-2)17(22)27-9-16(21)19-15-7-11(20(23)24)3-4-14(15)18/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate has a molecular weight of 378.31 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 2518378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).