(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid

C12H12F2O3 — CID 55201299

IUPAC(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(OCC(F)F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C12H12F2O3/c1-8-2-4-10(17-7-11(13)14)9(6-8)3-5-12(15)16/h2-6,11H,7H2,1H3,(H,15,16)/b5-3+
InChIKeyMFSIHRPKBUDYEV-HWKANZROSA-N
MW242.22 g/mol
LogP2.74
Rot. Bonds5

About (E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid

(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid (PubChem CID 55201299) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is (E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
PubChem CID55201299
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(OCC(F)F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C12H12F2O3/c1-8-2-4-10(17-7-11(13)14)9(6-8)3-5-12(15)16/h2-6,11H,7H2,1H3,(H,15,16)/b5-3+
InChIKeyMFSIHRPKBUDYEV-HWKANZROSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.74
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

3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616511
3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 77011373
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
CID 104808445
3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011370
3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
CID 77011358
(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 55012867

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid (CID 55201299) is (E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid is Cc1ccc(OCC(F)F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid?
The InChIKey is MFSIHRPKBUDYEV-HWKANZROSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-8-2-4-10(17-7-11(13)14)9(6-8)3-5-12(15)16/h2-6,11H,7H2,1H3,(H,15,16)/b5-3+.
What are the key properties of (E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid?
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid has a molecular weight of 242.22 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 55201299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).