3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid

C16H12FNO4 — CID 175485934

IUPAC3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid
SMILESCc1cc([N+](=O)[O-])cc(F)c1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C16H12FNO4/c1-10-7-13(18(21)22)9-15(17)14(10)6-5-11-3-2-4-12(8-11)16(19)20/h2-9H,1H3,(H,19,20)/b6-5+
InChIKeyAZQGTTADRLFVRT-AATRIKPKSA-N
MW301.27 g/mol
LogP3.91
Rot. Bonds4

About 3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid

3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid (PubChem CID 175485934) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid
PubChem CID175485934
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid
SMILESCc1cc([N+](=O)[O-])cc(F)c1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C16H12FNO4/c1-10-7-13(18(21)22)9-15(17)14(10)6-5-11-3-2-4-12(8-11)16(19)20/h2-9H,1H3,(H,19,20)/b6-5+
InChIKeyAZQGTTADRLFVRT-AATRIKPKSA-N
XLogP3.91
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid
CID 134620420
2-fluoro-6-methyl-4-nitrobenzaldehyde
CID 131125676
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488
3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid
CID 53225536
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid
CID 155479639
benzoic acid;3-nitrobenzaldehyde
CID 174639246
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
3-(2-methylprop-1-enyl)benzoic acid
CID 144799452
3-(2-bromoethenyl)benzoic acid
CID 151248021
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721319

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid (CID 175485934) is 3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid is Cc1cc([N+](=O)[O-])cc(F)c1/C=C/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid?
The InChIKey is AZQGTTADRLFVRT-AATRIKPKSA-N. The full InChI is InChI=1S/C16H12FNO4/c1-10-7-13(18(21)22)9-15(17)14(10)6-5-11-3-2-4-12(8-11)16(19)20/h2-9H,1H3,(H,19,20)/b6-5+.
What are the key properties of 3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid?
3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid has a molecular weight of 301.27 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 175485934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).