(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide

C20H18BrF2NO4 — CID 99141410

IUPAC(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C20H18BrF2NO4/c1-24(12-13-2-5-17-18(10-13)27-9-8-26-17)19(25)7-3-14-11-15(21)4-6-16(14)28-20(22)23/h2-7,10-11,20H,8-9,12H2,1H3/b7-3+
InChIKeyUZGOWDOONOYZIA-XVNBXDOJSA-N
MW454.27 g/mol
LogP4.49
Rot. Bonds6

About (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide

(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide (PubChem CID 99141410) has the molecular formula C20H18BrF2NO4 and a molecular weight of 454.27 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
PubChem CID99141410
Molecular FormulaC20H18BrF2NO4
Molecular Weight454.27 g/mol
Exact Mass453.04
IUPAC Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C20H18BrF2NO4/c1-24(12-13-2-5-17-18(10-13)27-9-8-26-17)19(25)7-3-14-11-15(21)4-6-16(14)28-20(22)23/h2-7,10-11,20H,8-9,12H2,1H3/b7-3+
InChIKeyUZGOWDOONOYZIA-XVNBXDOJSA-N
XLogP4.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 54.49
H-Bond Donors ≤ 50
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-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43055210
(E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 7947683
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
CID 26444172
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide
CID 17428125
(E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 38737797
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43010546
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylprop-2-enamide
CID 18292787
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 134059120
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 43055213
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 78775883
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 30549045

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide (CID 99141410) is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cc(Br)ccc1OC(F)F.
What is the InChIKey of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The InChIKey is UZGOWDOONOYZIA-XVNBXDOJSA-N. The full InChI is InChI=1S/C20H18BrF2NO4/c1-24(12-13-2-5-17-18(10-13)27-9-8-26-17)19(25)7-3-14-11-15(21)4-6-16(14)28-20(22)23/h2-7,10-11,20H,8-9,12H2,1H3/b7-3+.
What are the key properties of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide has a molecular weight of 454.27 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 99141410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).