methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate

C11H9FO3 — CID 169459511

IUPACmethyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CC=O)c(F)c1
InChIInChI=1S/C11H9FO3/c1-15-11(14)9-5-4-8(3-2-6-13)10(12)7-9/h2-7H,1H3
InChIKeySMNWPHHXXSOPNS-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.82
Rot. Bonds3

About methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate

methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate (PubChem CID 169459511) has the molecular formula C11H9FO3 and a molecular weight of 208.19 g/mol. Its IUPAC name is methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
PubChem CID169459511
Molecular FormulaC11H9FO3
Molecular Weight208.19 g/mol
Exact Mass208.05
IUPAC Namemethyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CC=O)c(F)c1
InChIInChI=1S/C11H9FO3/c1-15-11(14)9-5-4-8(3-2-6-13)10(12)7-9/h2-7H,1H3
InChIKeySMNWPHHXXSOPNS-UHFFFAOYSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
3-(2,4-difluorophenyl)prop-2-enal
CID 2763109
methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate
CID 175065509
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
CID 59847662
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
methyl 4-formyl-3-iodobenzoate
CID 131403378
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135374941
methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate
CID 168907917
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate (CID 169459511) is methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate is COC(=O)c1ccc(C=CC=O)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate?
The InChIKey is SMNWPHHXXSOPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO3/c1-15-11(14)9-5-4-8(3-2-6-13)10(12)7-9/h2-7H,1H3.
What are the key properties of methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate?
methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate has a molecular weight of 208.19 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate is sourced from PubChem (CID 169459511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).