ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate

C12H10F3NO7 — CID 58345509

IUPACethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate
SMILESCCOC(=O)c1cc(OC)c(O)c([N+](=O)[O-])c1C(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO7/c1-3-23-11(19)5-4-6(22-2)9(17)8(16(20)21)7(5)10(18)12(13,14)15/h4,17H,3H2,1-2H3
InChIKeyNYEBARVWLFCZND-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.23
Rot. Bonds5

About ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate

ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate (PubChem CID 58345509) has the molecular formula C12H10F3NO7 and a molecular weight of 337.21 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate
PubChem CID58345509
Molecular FormulaC12H10F3NO7
Molecular Weight337.21 g/mol
Exact Mass337.04
IUPAC Nameethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate
SMILESCCOC(=O)c1cc(OC)c(O)c([N+](=O)[O-])c1C(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO7/c1-3-23-11(19)5-4-6(22-2)9(17)8(16(20)21)7(5)10(18)12(13,14)15/h4,17H,3H2,1-2H3
InChIKeyNYEBARVWLFCZND-UHFFFAOYSA-N
XLogP2.23
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.23
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

3,4,5-Trimethoxy-2-nitrobenzoic acid
CID 97116
4-Hydroxy-3-methoxy-5-nitrobenzoic acid
CID 15527939
Benzoic acid, 3,4-dihydroxy-5-nitro-, butyl ester
CID 5747974
1-(4-Hydroxy-3-methoxy-5-nitrophenyl)ethanone
CID 294764
Benzoic acid, 3,4-dihydroxy-5-nitro-, methyl ester
CID 5747973
5-Ethoxy-4-methoxy-2-nitrobenzoic acid
CID 4962728
3-Hydroxy-4-methoxy-5-nitrobenzoic acid
CID 12928012
Methyl 3,4-dimethoxy-2-nitrobenzoate
CID 3018264
5-Methoxy-4-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 9504023
3,4-Dimethoxy-5-nitrobenzoic acid
CID 21928624
3,4-Dimethoxy-2-nitrobenzoic acid
CID 1252269
4-(Benzyloxy)-3-methoxy-2-nitrobenzoic acid
CID 561816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate?
The IUPAC name of ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate (CID 58345509) is ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate.
What is the SMILES notation for ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate?
The canonical SMILES for ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate is CCOC(=O)c1cc(OC)c(O)c([N+](=O)[O-])c1C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate?
The InChIKey is NYEBARVWLFCZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO7/c1-3-23-11(19)5-4-6(22-2)9(17)8(16(20)21)7(5)10(18)12(13,14)15/h4,17H,3H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate?
ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate has a molecular weight of 337.21 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate is sourced from PubChem (CID 58345509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).