3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one

C17H14BrNO3 — CID 1292594

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14BrNO3/c1-11(8-15(20)12-2-4-13(18)5-3-12)19-14-6-7-16-17(9-14)22-10-21-16/h2-9,19H,10H2,1H3
InChIKeyJVZAVILNYDAJAV-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.38
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one

3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one (PubChem CID 1292594) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one
PubChem CID1292594
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14BrNO3/c1-11(8-15(20)12-2-4-13(18)5-3-12)19-14-6-7-16-17(9-14)22-10-21-16/h2-9,19H,10H2,1H3
InChIKeyJVZAVILNYDAJAV-UHFFFAOYSA-N
XLogP4.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
CID 896427
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 23879735
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90355973
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)sulfonylamino]propanamide
CID 124553698
N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263590
N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide
CID 78987803

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one (CID 1292594) is 3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one is CC(=CC(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one?
The InChIKey is JVZAVILNYDAJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-11(8-15(20)12-2-4-13(18)5-3-12)19-14-6-7-16-17(9-14)22-10-21-16/h2-9,19H,10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one?
3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one has a molecular weight of 360.21 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one is sourced from PubChem (CID 1292594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).