[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

C17H14ClFN2O7 — CID 2499754

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(Cl)c1OC
InChIInChI=1S/C17H14ClFN2O7/c1-26-14-6-9(5-11(18)16(14)27-2)17(23)28-8-15(22)20-13-7-10(21(24)25)3-4-12(13)19/h3-7H,8H2,1-2H3,(H,20,22)
InChIKeyKPBLMQOFOYKRDV-UHFFFAOYSA-N
MW412.76 g/mol
LogP3.20
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 2499754) has the molecular formula C17H14ClFN2O7 and a molecular weight of 412.76 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID2499754
Molecular FormulaC17H14ClFN2O7
Molecular Weight412.76 g/mol
Exact Mass412.05
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(Cl)c1OC
InChIInChI=1S/C17H14ClFN2O7/c1-26-14-6-9(5-11(18)16(14)27-2)17(23)28-8-15(22)20-13-7-10(21(24)25)3-4-12(13)19/h3-7H,8H2,1-2H3,(H,20,22)
InChIKeyKPBLMQOFOYKRDV-UHFFFAOYSA-N
XLogP3.20
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 53.20
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] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35777615
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoroanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253841
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064816
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681361
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7908854

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (CID 2499754) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(Cl)c1OC.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is KPBLMQOFOYKRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O7/c1-26-14-6-9(5-11(18)16(14)27-2)17(23)28-8-15(22)20-13-7-10(21(24)25)3-4-12(13)19/h3-7H,8H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 412.76 g/mol, XLogP of 3.20, 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-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 2499754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).