1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone

C16H12BrClO3 — CID 62506000

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H12BrClO3/c17-13-9-16-15(20-4-5-21-16)8-12(13)14(19)7-10-2-1-3-11(18)6-10/h1-3,6,8-9H,4-5,7H2
InChIKeyNCPGQZOOURNLTD-UHFFFAOYSA-N
MW367.63 g/mol
LogP4.30
Rot. Bonds3

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone (PubChem CID 62506000) has the molecular formula C16H12BrClO3 and a molecular weight of 367.63 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone
PubChem CID62506000
Molecular FormulaC16H12BrClO3
Molecular Weight367.63 g/mol
Exact Mass365.97
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H12BrClO3/c17-13-9-16-15(20-4-5-21-16)8-12(13)14(19)7-10-2-1-3-11(18)6-10/h1-3,6,8-9H,4-5,7H2
InChIKeyNCPGQZOOURNLTD-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone (CID 62506000) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone is O=C(Cc1cccc(Cl)c1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone?
The InChIKey is NCPGQZOOURNLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClO3/c17-13-9-16-15(20-4-5-21-16)8-12(13)14(19)7-10-2-1-3-11(18)6-10/h1-3,6,8-9H,4-5,7H2.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone has a molecular weight of 367.63 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 62506000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).