(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C16H13BrO4 — CID 60786281

IUPAC(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCOc1ccc(C(=O)c2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C16H13BrO4/c1-19-11-3-4-12(13(17)9-11)16(18)10-2-5-14-15(8-10)21-7-6-20-14/h2-5,8-9H,6-7H2,1H3
InChIKeyIESSWTBGNPNKST-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.46
Rot. Bonds3

About (2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 60786281) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is (2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID60786281
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCOc1ccc(C(=O)c2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C16H13BrO4/c1-19-11-3-4-12(13(17)9-11)16(18)10-2-5-14-15(8-10)21-7-6-20-14/h2-5,8-9H,6-7H2,1H3
InChIKeyIESSWTBGNPNKST-UHFFFAOYSA-N
XLogP3.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 62200694
(2-bromo-4-methoxyphenyl)-(4-bromophenyl)methanone
CID 60786107
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methoxy-3-pyridinyl)methanone
CID 115793344
(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116591847
(2-bromo-4-methoxyphenyl)-(3-chloro-4-methylphenyl)methanone
CID 63492340
2,3-dihydro-1,4-benzodioxin-6-yl-(3-methoxythiophen-2-yl)methanone
CID 81127963
2-(4-methoxyphenyl)ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 9118244
(2-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 106860734
(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 114368459
2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 79757453
(2,4-dibromophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 107944745

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of (2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 60786281) is (2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for (2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for (2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is COc1ccc(C(=O)c2ccc3c(c2)OCCO3)c(Br)c1.
What is the InChIKey of (2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is IESSWTBGNPNKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-19-11-3-4-12(13(17)9-11)16(18)10-2-5-14-15(8-10)21-7-6-20-14/h2-5,8-9H,6-7H2,1H3.
What are the key properties of (2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 349.18 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 60786281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).