[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate

C20H21FN2O7 — CID 7908854

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1OCC
InChIInChI=1S/C20H21FN2O7/c1-3-9-29-17-8-5-13(10-18(17)28-4-2)20(25)30-12-19(24)22-16-11-14(23(26)27)6-7-15(16)21/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,24)
InChIKeyADZUXKFSGUIQDQ-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.72
Rot. Bonds10

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (PubChem CID 7908854) has the molecular formula C20H21FN2O7 and a molecular weight of 420.39 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
PubChem CID7908854
Molecular FormulaC20H21FN2O7
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1OCC
InChIInChI=1S/C20H21FN2O7/c1-3-9-29-17-8-5-13(10-18(17)28-4-2)20(25)30-12-19(24)22-16-11-14(23(26)27)6-7-15(16)21/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,24)
InChIKeyADZUXKFSGUIQDQ-UHFFFAOYSA-N
XLogP3.72
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.72
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-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556829
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556805
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 42971508
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 42371527
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 30388748
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903222
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8572691
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557753
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (CID 7908854) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1OCC.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is ADZUXKFSGUIQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O7/c1-3-9-29-17-8-5-13(10-18(17)28-4-2)20(25)30-12-19(24)22-16-11-14(23(26)27)6-7-15(16)21/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,24).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 420.39 g/mol, XLogP of 3.72, 10 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-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 7908854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).