1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C18H14F2O4 — CID 3947201

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H14F2O4/c19-18(20)24-14-5-3-13(4-6-14)15(21)7-1-12-2-8-16-17(11-12)23-10-9-22-16/h1-8,11,18H,9-10H2
InChIKeyTVUJYMRJKWIABE-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.96
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 3947201) has the molecular formula C18H14F2O4 and a molecular weight of 332.30 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
PubChem CID3947201
Molecular FormulaC18H14F2O4
Molecular Weight332.30 g/mol
Exact Mass332.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H14F2O4/c19-18(20)24-14-5-3-13(4-6-14)15(21)7-1-12-2-8-16-17(11-12)23-10-9-22-16/h1-8,11,18H,9-10H2
InChIKeyTVUJYMRJKWIABE-UHFFFAOYSA-N
XLogP3.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831884
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19556754
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 26798718
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2162099
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 31473603

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 3947201) is 1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCCO2)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The InChIKey is TVUJYMRJKWIABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O4/c19-18(20)24-14-5-3-13(4-6-14)15(21)7-1-12-2-8-16-17(11-12)23-10-9-22-16/h1-8,11,18H,9-10H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 332.30 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 3947201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).