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

C13H12F2O4 — CID 118820311

IUPAC(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
SMILESCC(=O)Cc1ccc(/C=C/C(=O)O)c(OC(F)F)c1
InChIInChI=1S/C13H12F2O4/c1-8(16)6-9-2-3-10(4-5-12(17)18)11(7-9)19-13(14)15/h2-5,7,13H,6H2,1H3,(H,17,18)/b5-4+
InChIKeyPOOHBPADUSANMR-SNAWJCMRSA-N
MW270.23 g/mol
LogP2.52
Rot. Bonds6

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

(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 118820311) has the molecular formula C13H12F2O4 and a molecular weight of 270.23 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID118820311
Molecular FormulaC13H12F2O4
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Name(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
SMILESCC(=O)Cc1ccc(/C=C/C(=O)O)c(OC(F)F)c1
InChIInChI=1S/C13H12F2O4/c1-8(16)6-9-2-3-10(4-5-12(17)18)11(7-9)19-13(14)15/h2-5,7,13H,6H2,1H3,(H,17,18)/b5-4+
InChIKeyPOOHBPADUSANMR-SNAWJCMRSA-N
XLogP2.52
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 ≤ 52.52
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

1-[4-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 118835915
2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid
CID 118809070
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026276
(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026328
(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
CID 171026502
3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid
CID 70019148
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-[5-(difluoromethoxy)-4-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026225
(E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 119002235
(E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid
CID 118817522
3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
CID 118823723

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid (CID 118820311) is (E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid is CC(=O)Cc1ccc(/C=C/C(=O)O)c(OC(F)F)c1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is POOHBPADUSANMR-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H12F2O4/c1-8(16)6-9-2-3-10(4-5-12(17)18)11(7-9)19-13(14)15/h2-5,7,13H,6H2,1H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid has a molecular weight of 270.23 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118820311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).