(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide

C19H18BrNO4 — CID 26712250

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H18BrNO4/c1-23-16-6-4-14(20)11-13(16)3-8-19(22)21-15-5-7-17-18(12-15)25-10-2-9-24-17/h3-8,11-12H,2,9-10H2,1H3,(H,21,22)/b8-3+
InChIKeyDASMCHGTXHWGBV-FPYGCLRLSA-N
MW404.26 g/mol
LogP4.27
Rot. Bonds4

About (E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide (PubChem CID 26712250) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide
PubChem CID26712250
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H18BrNO4/c1-23-16-6-4-14(20)11-13(16)3-8-19(22)21-15-5-7-17-18(12-15)25-10-2-9-24-17/h3-8,11-12H,2,9-10H2,1H3,(H,21,22)/b8-3+
InChIKeyDASMCHGTXHWGBV-FPYGCLRLSA-N
XLogP4.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.27
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

(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55461391
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360634
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2085926
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 732712
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide
CID 78906680
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 3303410

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide (CID 26712250) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide?
The InChIKey is DASMCHGTXHWGBV-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-23-16-6-4-14(20)11-13(16)3-8-19(22)21-15-5-7-17-18(12-15)25-10-2-9-24-17/h3-8,11-12H,2,9-10H2,1H3,(H,21,22)/b8-3+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide has a molecular weight of 404.26 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide is sourced from PubChem (CID 26712250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).