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

C12H12F2O4 — CID 79727135

IUPAC3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(C=C(C)C(=O)O)cc1OC(F)F
InChIInChI=1S/C12H12F2O4/c1-7(11(15)16)5-8-3-4-9(17-2)10(6-8)18-12(13)14/h3-6,12H,1-2H3,(H,15,16)
InChIKeyPKBMLIZXQHLRKT-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.78
Rot. Bonds5

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

3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid (PubChem CID 79727135) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
PubChem CID79727135
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(C=C(C)C(=O)O)cc1OC(F)F
InChIInChI=1S/C12H12F2O4/c1-7(11(15)16)5-8-3-4-9(17-2)10(6-8)18-12(13)14/h3-6,12H,1-2H3,(H,15,16)
InChIKeyPKBMLIZXQHLRKT-UHFFFAOYSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.78
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

3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
CID 123489109
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 70408340
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]hydroxylamine
CID 76872352
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine
CID 79322998
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2344559
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-methylprop-2-en-1-amine
CID 79330049
(E)-2-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]-N-phenylprop-2-enamide
CID 43011974

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid (CID 79727135) is 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid is COc1ccc(C=C(C)C(=O)O)cc1OC(F)F.
What is the InChIKey of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid?
The InChIKey is PKBMLIZXQHLRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-7(11(15)16)5-8-3-4-9(17-2)10(6-8)18-12(13)14/h3-6,12H,1-2H3,(H,15,16).
What are the key properties of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid?
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid has a molecular weight of 258.22 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 79727135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).