(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid

C11H10F2O4 — CID 2341134

IUPAC(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C\C(=O)O)ccc1OC(F)F
InChIInChI=1S/C11H10F2O4/c1-16-9-6-7(3-5-10(14)15)2-4-8(9)17-11(12)13/h2-6,11H,1H3,(H,14,15)/b5-3-
InChIKeyWLTUXAUWAGSABF-HYXAFXHYSA-N
MW244.19 g/mol
LogP2.39
Rot. Bonds5

About (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid

(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 2341134) has the molecular formula C11H10F2O4 and a molecular weight of 244.19 g/mol. Its IUPAC name is (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
PubChem CID2341134
Molecular FormulaC11H10F2O4
Molecular Weight244.19 g/mol
Exact Mass244.05
IUPAC Name(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C\C(=O)O)ccc1OC(F)F
InChIInChI=1S/C11H10F2O4/c1-16-9-6-7(3-5-10(14)15)2-4-8(9)17-11(12)13/h2-6,11H,1H3,(H,14,15)/b5-3-
InChIKeyWLTUXAUWAGSABF-HYXAFXHYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 52.39
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

benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198966
N-benzyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 78774345
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 75849640
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid (CID 2341134) is (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C\C(=O)O)ccc1OC(F)F.
What is the InChIKey of (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is WLTUXAUWAGSABF-HYXAFXHYSA-N. The full InChI is InChI=1S/C11H10F2O4/c1-16-9-6-7(3-5-10(14)15)2-4-8(9)17-11(12)13/h2-6,11H,1H3,(H,14,15)/b5-3-.
What are the key properties of (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid?
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 244.19 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 2341134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).