bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid

C17H19FO2 — CID 66622824

IUPACbicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
SMILESC1=CC2CCC1C2.Cc1cc(F)ccc1C=CC(=O)O
InChIInChI=1S/C10H9FO2.C7H10/c1-7-6-9(11)4-2-8(7)3-5-10(12)13;1-2-7-4-3-6(1)5-7/h2-6H,1H3,(H,12,13);1-2,6-7H,3-5H2
InChIKeyXYCAWCZLQZSUAY-UHFFFAOYSA-N
MW274.34 g/mol
LogP4.20
Rot. Bonds2

About bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid

bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid (PubChem CID 66622824) has the molecular formula C17H19FO2 and a molecular weight of 274.34 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
PubChem CID66622824
Molecular FormulaC17H19FO2
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Namebicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
SMILESC1=CC2CCC1C2.Cc1cc(F)ccc1C=CC(=O)O
InChIInChI=1S/C10H9FO2.C7H10/c1-7-6-9(11)4-2-8(7)3-5-10(12)13;1-2-7-4-3-6(1)5-7/h2-6H,1H3,(H,12,13);1-2,6-7H,3-5H2
InChIKeyXYCAWCZLQZSUAY-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic 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

bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid
CID 66622770
3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
CID 76936642
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid
CID 68745191
3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid
CID 76936525
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55038436
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid (CID 66622824) is bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid is C1=CC2CCC1C2.Cc1cc(F)ccc1C=CC(=O)O.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid?
The InChIKey is XYCAWCZLQZSUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2.C7H10/c1-7-6-9(11)4-2-8(7)3-5-10(12)13;1-2-7-4-3-6(1)5-7/h2-6H,1H3,(H,12,13);1-2,6-7H,3-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid?
bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid has a molecular weight of 274.34 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 66622824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).