1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one

C16H11BrO3 — CID 4811196

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11BrO3/c17-13-5-1-11(2-6-13)3-7-14(18)12-4-8-15-16(9-12)20-10-19-15/h1-9H,10H2
InChIKeyKRFSGKHLVPPVPL-UHFFFAOYSA-N
MW331.17 g/mol
LogP4.07
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one

1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one (PubChem CID 4811196) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one
PubChem CID4811196
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11BrO3/c17-13-5-1-11(2-6-13)3-7-14(18)12-4-8-15-16(9-12)20-10-19-15/h1-9H,10H2
InChIKeyKRFSGKHLVPPVPL-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one (CID 4811196) is 1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(Br)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is KRFSGKHLVPPVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO3/c17-13-5-1-11(2-6-13)3-7-14(18)12-4-8-15-16(9-12)20-10-19-15/h1-9H,10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one?
1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 331.17 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 4811196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).