3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid

C12H10F4O4 — CID 66604449

IUPAC3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C12H10F4O4/c1-6(4-10(17)18)7-2-3-8(19-11(13)14)9(5-7)20-12(15)16/h2-5,11-12H,1H3,(H,17,18)
InChIKeyLQKMUMZLJHXTJF-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.38
Rot. Bonds6

About 3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid

3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid (PubChem CID 66604449) has the molecular formula C12H10F4O4 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid
PubChem CID66604449
Molecular FormulaC12H10F4O4
Molecular Weight294.20 g/mol
Exact Mass294.05
IUPAC Name3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C12H10F4O4/c1-6(4-10(17)18)7-2-3-8(19-11(13)14)9(5-7)20-12(15)16/h2-5,11-12H,1H3,(H,17,18)
InChIKeyLQKMUMZLJHXTJF-UHFFFAOYSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.38
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

(E)-3-(4-ethoxy-3-fluorophenyl)but-2-enoic acid
CID 82287324
(E)-3-(3-chloro-4-ethoxyphenyl)but-2-enoic acid
CID 82292845
3-(difluoromethoxy)-4-methoxybenzamide
CID 47245743
1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]ethanone
CID 170997927
4-(difluoromethoxy)-3-propan-2-yloxybenzamide;methyl acetate
CID 175553147
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
1-[3-[tert-butyl(dimethyl)silyl]oxy-4-(difluoromethoxy)phenyl]ethanone
CID 167736306
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
1-[4-(difluoromethoxy)-3-ethylphenyl]ethanone
CID 170996131
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid?
The IUPAC name of 3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid (CID 66604449) is 3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid.
What is the SMILES notation for 3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid?
The canonical SMILES for 3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid is CC(=CC(=O)O)c1ccc(OC(F)F)c(OC(F)F)c1.
What is the InChIKey of 3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid?
The InChIKey is LQKMUMZLJHXTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O4/c1-6(4-10(17)18)7-2-3-8(19-11(13)14)9(5-7)20-12(15)16/h2-5,11-12H,1H3,(H,17,18).
What are the key properties of 3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid?
3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid has a molecular weight of 294.20 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid is sourced from PubChem (CID 66604449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).