2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone

C17H17FN2O5 — CID 110825779

IUPAC2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCCOc1ccc(NCC(=O)c2ccc(OC)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17FN2O5/c1-3-25-12-5-6-14(15(9-12)20(22)23)19-10-16(21)11-4-7-17(24-2)13(18)8-11/h4-9,19H,3,10H2,1-2H3
InChIKeyMZYYXSGDGRVHNK-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.44
Rot. Bonds8

About 2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone

2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 110825779) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID110825779
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Name2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCCOc1ccc(NCC(=O)c2ccc(OC)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17FN2O5/c1-3-25-12-5-6-14(15(9-12)20(22)23)19-10-16(21)11-4-7-17(24-2)13(18)8-11/h4-9,19H,3,10H2,1-2H3
InChIKeyMZYYXSGDGRVHNK-UHFFFAOYSA-N
XLogP3.44
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone
CID 110823679
2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone
CID 110825909
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823710
1-(3-fluoro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823681
2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828011
5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methoxybenzamide
CID 2933842
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
N-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
2-(2,6-dichloroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823709
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone (CID 110825779) is 2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone is CCOc1ccc(NCC(=O)c2ccc(OC)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is MZYYXSGDGRVHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5/c1-3-25-12-5-6-14(15(9-12)20(22)23)19-10-16(21)11-4-7-17(24-2)13(18)8-11/h4-9,19H,3,10H2,1-2H3.
What are the key properties of 2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone?
2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 348.33 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 110825779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).