(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide

C18H16BrNO3 — CID 90355973

IUPAC(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16BrNO3/c1-12(10-13-2-4-14(19)5-3-13)18(21)20-15-6-7-16-17(11-15)23-9-8-22-16/h2-7,10-11H,8-9H2,1H3,(H,20,21)/b12-10+
InChIKeyNMORTFZTGRXDAQ-ZRDIBKRKSA-N
MW374.23 g/mol
LogP4.26
Rot. Bonds3

About (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide

(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide (PubChem CID 90355973) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
PubChem CID90355973
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16BrNO3/c1-12(10-13-2-4-14(19)5-3-13)18(21)20-15-6-7-16-17(11-15)23-9-8-22-16/h2-7,10-11H,8-9H2,1H3,(H,20,21)/b12-10+
InChIKeyNMORTFZTGRXDAQ-ZRDIBKRKSA-N
XLogP4.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90480693
N-(3-bromophenyl)-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 108987680
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991677
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide
CID 110407406
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)oxamide
CID 44997744
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one
CID 1292594

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide (CID 90355973) is (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide is C/C(=C\c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide?
The InChIKey is NMORTFZTGRXDAQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-12(10-13-2-4-14(19)5-3-13)18(21)20-15-6-7-16-17(11-15)23-9-8-22-16/h2-7,10-11H,8-9H2,1H3,(H,20,21)/b12-10+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide?
(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide has a molecular weight of 374.23 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 90355973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).