1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one

C17H13BrO3 — CID 5150631

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H13BrO3/c18-14-11-17-16(20-8-9-21-17)10-13(14)15(19)7-6-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2
InChIKeyKQQMQXUARURQRB-UHFFFAOYSA-N
MW345.19 g/mol
LogP4.12
Rot. Bonds3

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one (PubChem CID 5150631) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one
PubChem CID5150631
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H13BrO3/c18-14-11-17-16(20-8-9-21-17)10-13(14)15(19)7-6-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2
InChIKeyKQQMQXUARURQRB-UHFFFAOYSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.12
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)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 166437631
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one
CID 43340527
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
1-(5-bromo-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 71848316
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 2780965
6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine
CID 75414170
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
CID 50903027
1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 154371674

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one (CID 5150631) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one?
The InChIKey is KQQMQXUARURQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c18-14-11-17-16(20-8-9-21-17)10-13(14)15(19)7-6-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one has a molecular weight of 345.19 g/mol, XLogP of 4.12, 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)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 5150631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).