3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal

C12H12F2O3 — CID 79332023

IUPAC3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
SMILESCCOc1cc(C=CC=O)ccc1OC(F)F
InChIInChI=1S/C12H12F2O3/c1-2-16-11-8-9(4-3-7-15)5-6-10(11)17-12(13)14/h3-8,12H,2H2,1H3
InChIKeyVOGAHEPBGAKTNX-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.90
Rot. Bonds6

About 3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal

3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal (PubChem CID 79332023) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
PubChem CID79332023
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
SMILESCCOc1cc(C=CC=O)ccc1OC(F)F
InChIInChI=1S/C12H12F2O3/c1-2-16-11-8-9(4-3-7-15)5-6-10(11)17-12(13)14/h3-8,12H,2H2,1H3
InChIKeyVOGAHEPBGAKTNX-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
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

3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal
CID 169460078
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal
CID 79335188
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
(Z)-(diaminomethylideneamino)-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]azanium
CID 11935921
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine
CID 79343595
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036294
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal?
The IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal (CID 79332023) is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal is CCOc1cc(C=CC=O)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal?
The InChIKey is VOGAHEPBGAKTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-2-16-11-8-9(4-3-7-15)5-6-10(11)17-12(13)14/h3-8,12H,2H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal?
3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal has a molecular weight of 242.22 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal is sourced from PubChem (CID 79332023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).