(E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid

C12H12F2O3 — CID 171026138

IUPAC(E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid
SMILESCc1ccc(OC(F)F)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C12H12F2O3/c1-7-3-5-10(17-12(13)14)8(2)9(7)4-6-11(15)16/h3-6,12H,1-2H3,(H,15,16)/b6-4+
InChIKeyDLSDILZOWYRKCI-GQCTYLIASA-N
MW242.22 g/mol
LogP3.00
Rot. Bonds4

About (E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid

(E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid (PubChem CID 171026138) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is (E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid
PubChem CID171026138
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name(E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid
SMILESCc1ccc(OC(F)F)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C12H12F2O3/c1-7-3-5-10(17-12(13)14)8(2)9(7)4-6-11(15)16/h3-6,12H,1-2H3,(H,15,16)/b6-4+
InChIKeyDLSDILZOWYRKCI-GQCTYLIASA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026276
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
CID 119015106
(E)-3-[5-(difluoromethoxy)-4-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026225
(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026328
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-[3-cyano-6-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011399
3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 170837641
(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
CID 171026502
(E)-3-[3-(difluoromethoxy)-2-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027422
(E)-3-[2,4-dibromo-6-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 119009070
(E)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]prop-2-enoic acid
CID 171026222

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid (CID 171026138) is (E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid is Cc1ccc(OC(F)F)c(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid?
The InChIKey is DLSDILZOWYRKCI-GQCTYLIASA-N. The full InChI is InChI=1S/C12H12F2O3/c1-7-3-5-10(17-12(13)14)8(2)9(7)4-6-11(15)16/h3-6,12H,1-2H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid?
(E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid has a molecular weight of 242.22 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 171026138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).