(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid

C16H12FNO4 — CID 112721319

IUPAC(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)cc1F
InChIInChI=1S/C16H12FNO4/c1-10-5-6-12(9-15(10)17)14(16(19)20)8-11-3-2-4-13(7-11)18(21)22/h2-9H,1H3,(H,19,20)/b14-8-
InChIKeyFSCZFSXELLRJND-ZSOIEALJSA-N
MW301.27 g/mol
LogP3.67
Rot. Bonds4

About (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid

(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid (PubChem CID 112721319) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
PubChem CID112721319
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)cc1F
InChIInChI=1S/C16H12FNO4/c1-10-5-6-12(9-15(10)17)14(16(19)20)8-11-3-2-4-13(7-11)18(21)22/h2-9H,1H3,(H,19,20)/b14-8-
InChIKeyFSCZFSXELLRJND-ZSOIEALJSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721309
(Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721311
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
CID 112720050
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 112720633
(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952414
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2276931
(E)-3-(3-nitrophenyl)-2-(4-nitrophenyl)prop-2-enamide
CID 5373272
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720819
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid (CID 112721319) is (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid is Cc1ccc(/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)cc1F.
What is the InChIKey of (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The InChIKey is FSCZFSXELLRJND-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H12FNO4/c1-10-5-6-12(9-15(10)17)14(16(19)20)8-11-3-2-4-13(7-11)18(21)22/h2-9H,1H3,(H,19,20)/b14-8-.
What are the key properties of (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid has a molecular weight of 301.27 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 112721319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).