4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid

C12H10FNO6 — CID 175241090

IUPAC4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
SMILESCCOC(=O)/C=C/c1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10FNO6/c1-2-20-11(15)4-3-7-5-9(13)8(12(16)17)6-10(7)14(18)19/h3-6H,2H2,1H3,(H,16,17)/b4-3+
InChIKeyDQKYHPKCZQPOSF-ONEGZZNKSA-N
MW283.21 g/mol
LogP2.01
Rot. Bonds5

About 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid

4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid (PubChem CID 175241090) has the molecular formula C12H10FNO6 and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
PubChem CID175241090
Molecular FormulaC12H10FNO6
Molecular Weight283.21 g/mol
Exact Mass283.05
IUPAC Name4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
SMILESCCOC(=O)/C=C/c1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10FNO6/c1-2-20-11(15)4-3-7-5-9(13)8(12(16)17)6-10(7)14(18)19/h3-6H,2H2,1H3,(H,16,17)/b4-3+
InChIKeyDQKYHPKCZQPOSF-ONEGZZNKSA-N
XLogP2.01
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663
ethyl (E)-3-(2-fluoro-6-nitrophenyl)prop-2-enoate
CID 163353636
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
CID 57015316
ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate
CID 114193746
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid
CID 159447997
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid?
The IUPAC name of 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid (CID 175241090) is 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid.
What is the SMILES notation for 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid?
The canonical SMILES for 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid is CCOC(=O)/C=C/c1cc(F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid?
The InChIKey is DQKYHPKCZQPOSF-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H10FNO6/c1-2-20-11(15)4-3-7-5-9(13)8(12(16)17)6-10(7)14(18)19/h3-6H,2H2,1H3,(H,16,17)/b4-3+.
What are the key properties of 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid?
4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid has a molecular weight of 283.21 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid is sourced from PubChem (CID 175241090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).