[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

C18H17FN2O7 — CID 7547883

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1F
InChIInChI=1S/C18H17FN2O7/c1-27-17-5-2-11(8-14(17)19)16(23)10-28-18(24)13-9-12(21(25)26)3-4-15(13)20-6-7-22/h2-5,8-9,20,22H,6-7,10H2,1H3
InChIKeyMFTRTMBQJNTMDL-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.19
Rot. Bonds9

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 7547883) has the molecular formula C18H17FN2O7 and a molecular weight of 392.34 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID7547883
Molecular FormulaC18H17FN2O7
Molecular Weight392.34 g/mol
Exact Mass392.10
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1F
InChIInChI=1S/C18H17FN2O7/c1-27-17-5-2-11(8-14(17)19)16(23)10-28-18(24)13-9-12(21(25)26)3-4-15(13)20-6-7-22/h2-5,8-9,20,22H,6-7,10H2,1H3
InChIKeyMFTRTMBQJNTMDL-UHFFFAOYSA-N
XLogP2.19
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
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-(3,4-difluorophenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3373500
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
1-(3-fluoro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823681
2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 87020986
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194108
1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991333
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18276180
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989965
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 35986410
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 16796855

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 7547883) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is COc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is MFTRTMBQJNTMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O7/c1-27-17-5-2-11(8-14(17)19)16(23)10-28-18(24)13-9-12(21(25)26)3-4-15(13)20-6-7-22/h2-5,8-9,20,22H,6-7,10H2,1H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 392.34 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7547883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).