3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one

C18H14Cl2O3 — CID 5194735

IUPAC3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H14Cl2O3/c19-14-5-2-12(15(20)11-14)3-6-16(21)13-4-7-17-18(10-13)23-9-1-8-22-17/h2-7,10-11H,1,8-9H2
InChIKeyWCGODHROQSBCER-UHFFFAOYSA-N
MW349.21 g/mol
LogP5.05
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one

3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one (PubChem CID 5194735) has the molecular formula C18H14Cl2O3 and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
PubChem CID5194735
Molecular FormulaC18H14Cl2O3
Molecular Weight349.21 g/mol
Exact Mass348.03
IUPAC Name3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H14Cl2O3/c19-14-5-2-12(15(20)11-14)3-6-16(21)13-4-7-17-18(10-13)23-9-1-8-22-17/h2-7,10-11H,1,8-9H2
InChIKeyWCGODHROQSBCER-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.21
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
(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
(E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 41310449
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867797
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63093813
1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 4531799
(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
CID 6248752
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556674
(E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 108764745
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 5340533

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one (CID 5194735) is 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one is O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one?
The InChIKey is WCGODHROQSBCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2O3/c19-14-5-2-12(15(20)11-14)3-6-16(21)13-4-7-17-18(10-13)23-9-1-8-22-17/h2-7,10-11H,1,8-9H2.
What are the key properties of 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one?
3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one has a molecular weight of 349.21 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one is sourced from PubChem (CID 5194735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).