4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid

C17H14F2O3 — CID 159204345

IUPAC4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(F)cc1)C(=O)O.O=Cc1ccc(F)cc1
InChIInChI=1S/C10H9FO2.C7H5FO/c1-7(10(12)13)6-8-2-4-9(11)5-3-8;8-7-3-1-6(5-9)2-4-7/h2-6H,1H3,(H,12,13);1-5H
InChIKeyKPRLFLKBBYOPMN-UHFFFAOYSA-N
MW304.29 g/mol
LogP3.95
Rot. Bonds3

About 4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid

4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid (PubChem CID 159204345) has the molecular formula C17H14F2O3 and a molecular weight of 304.29 g/mol. Its IUPAC name is 4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid
PubChem CID159204345
Molecular FormulaC17H14F2O3
Molecular Weight304.29 g/mol
Exact Mass304.09
IUPAC Name4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(F)cc1)C(=O)O.O=Cc1ccc(F)cc1
InChIInChI=1S/C10H9FO2.C7H5FO/c1-7(10(12)13)6-8-2-4-9(11)5-3-8;8-7-3-1-6(5-9)2-4-7/h2-6H,1H3,(H,12,13);1-5H
InChIKeyKPRLFLKBBYOPMN-UHFFFAOYSA-N
XLogP3.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435524
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enoic acid
CID 131513172
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
benzoic acid;4-fluorobenzaldehyde
CID 159074063
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
4-[4-(4-fluorobenzoyl)phenyl]benzaldehyde
CID 175444205
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid?
The IUPAC name of 4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid (CID 159204345) is 4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid is CC(=Cc1ccc(F)cc1)C(=O)O.O=Cc1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid?
The InChIKey is KPRLFLKBBYOPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2.C7H5FO/c1-7(10(12)13)6-8-2-4-9(11)5-3-8;8-7-3-1-6(5-9)2-4-7/h2-6H,1H3,(H,12,13);1-5H.
What are the key properties of 4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid?
4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid has a molecular weight of 304.29 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 159204345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).