(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid

C12H10F2O4 — CID 171026502

IUPAC(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
SMILESCc1cc(OC(F)F)c(/C=C/C(=O)O)cc1C=O
InChIInChI=1S/C12H10F2O4/c1-7-4-10(18-12(13)14)8(2-3-11(16)17)5-9(7)6-15/h2-6,12H,1H3,(H,16,17)/b3-2+
InChIKeyKEBRHUMENBSTOE-NSCUHMNNSA-N
MW256.20 g/mol
LogP2.51
Rot. Bonds5

About (E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid

(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid (PubChem CID 171026502) has the molecular formula C12H10F2O4 and a molecular weight of 256.20 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
PubChem CID171026502
Molecular FormulaC12H10F2O4
Molecular Weight256.20 g/mol
Exact Mass256.05
IUPAC Name(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
SMILESCc1cc(OC(F)F)c(/C=C/C(=O)O)cc1C=O
InChIInChI=1S/C12H10F2O4/c1-7-4-10(18-12(13)14)8(2-3-11(16)17)5-9(7)6-15/h2-6,12H,1H3,(H,16,17)/b3-2+
InChIKeyKEBRHUMENBSTOE-NSCUHMNNSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(difluoromethoxy)-4-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026225
(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid
CID 171027758
(E)-3-[2-(difluoromethoxy)-5-methyl-4-nitrophenyl]prop-2-enoic acid
CID 171027878
(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
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026276
(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 118820311
4-chloro-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171004500
(E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 119002235
2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile
CID 131300396
(E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011272

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid (CID 171026502) is (E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid is Cc1cc(OC(F)F)c(/C=C/C(=O)O)cc1C=O.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid?
The InChIKey is KEBRHUMENBSTOE-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H10F2O4/c1-7-4-10(18-12(13)14)8(2-3-11(16)17)5-9(7)6-15/h2-6,12H,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid?
(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid has a molecular weight of 256.20 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 171026502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).