(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one

C19H16F2O4 — CID 8831884

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H16F2O4/c20-19(21)25-15-6-2-13(3-7-15)4-8-16(22)14-5-9-17-18(12-14)24-11-1-10-23-17/h2-9,12,19H,1,10-11H2/b8-4+
InChIKeyCAJGOLNSHTZRKQ-XBXARRHUSA-N
MW346.33 g/mol
LogP4.35
Rot. Bonds5

About (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one

(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one (PubChem CID 8831884) has the molecular formula C19H16F2O4 and a molecular weight of 346.33 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
PubChem CID8831884
Molecular FormulaC19H16F2O4
Molecular Weight346.33 g/mol
Exact Mass346.10
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H16F2O4/c20-19(21)25-15-6-2-13(3-7-15)4-8-16(22)14-5-9-17-18(12-14)24-11-1-10-23-17/h2-9,12,19H,1,10-11H2/b8-4+
InChIKeyCAJGOLNSHTZRKQ-XBXARRHUSA-N
XLogP4.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 3947201
(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
CID 6248752
(E)-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 26798718
(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
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 8831897
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one (CID 8831884) is (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one?
The InChIKey is CAJGOLNSHTZRKQ-XBXARRHUSA-N. The full InChI is InChI=1S/C19H16F2O4/c20-19(21)25-15-6-2-13(3-7-15)4-8-16(22)14-5-9-17-18(12-14)24-11-1-10-23-17/h2-9,12,19H,1,10-11H2/b8-4+.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one has a molecular weight of 346.33 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one is sourced from PubChem (CID 8831884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).