(E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid

C13H12F2O4 — CID 118817522

IUPAC(E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid
SMILESCCC(=O)c1cc(/C=C/C(=O)O)ccc1OC(F)F
InChIInChI=1S/C13H12F2O4/c1-2-10(16)9-7-8(4-6-12(17)18)3-5-11(9)19-13(14)15/h3-7,13H,2H2,1H3,(H,17,18)/b6-4+
InChIKeyQICLKQOIDLRORV-GQCTYLIASA-N
MW270.23 g/mol
LogP2.98
Rot. Bonds6

About (E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid

(E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid (PubChem CID 118817522) has the molecular formula C13H12F2O4 and a molecular weight of 270.23 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid
PubChem CID118817522
Molecular FormulaC13H12F2O4
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid
SMILESCCC(=O)c1cc(/C=C/C(=O)O)ccc1OC(F)F
InChIInChI=1S/C13H12F2O4/c1-2-10(16)9-7-8(4-6-12(17)18)3-5-11(9)19-13(14)15/h3-7,13H,2H2,1H3,(H,17,18)/b6-4+
InChIKeyQICLKQOIDLRORV-GQCTYLIASA-N
XLogP2.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
CID 118823723
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
1-[5-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134628763
3-(4-ethoxy-3-iodophenyl)prop-2-enoic acid
CID 53401759
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 16619516
3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914634
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 118820311
3-(3-bromo-4-butan-2-yloxyphenyl)prop-2-enoic acid
CID 76983152

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid (CID 118817522) is (E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid is CCC(=O)c1cc(/C=C/C(=O)O)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid?
The InChIKey is QICLKQOIDLRORV-GQCTYLIASA-N. The full InChI is InChI=1S/C13H12F2O4/c1-2-10(16)9-7-8(4-6-12(17)18)3-5-11(9)19-13(14)15/h3-7,13H,2H2,1H3,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid?
(E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid has a molecular weight of 270.23 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid is sourced from PubChem (CID 118817522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).