(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C19H16BrF2NO5 — CID 27675118

IUPAC(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cc3c(cc2Br)OCCO3)c1OC(F)F
InChIInChI=1S/C19H16BrF2NO5/c1-25-14-4-2-3-11(18(14)28-19(21)22)5-6-17(24)23-13-10-16-15(9-12(13)20)26-7-8-27-16/h2-6,9-10,19H,7-8H2,1H3,(H,23,24)/b6-5+
InChIKeyWSYLBYVJOJOQEP-AATRIKPKSA-N
MW456.24 g/mol
LogP4.48
Rot. Bonds6

About (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 27675118) has the molecular formula C19H16BrF2NO5 and a molecular weight of 456.24 g/mol. Its IUPAC name is (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID27675118
Molecular FormulaC19H16BrF2NO5
Molecular Weight456.24 g/mol
Exact Mass455.02
IUPAC Name(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cc3c(cc2Br)OCCO3)c1OC(F)F
InChIInChI=1S/C19H16BrF2NO5/c1-25-14-4-2-3-11(18(14)28-19(21)22)5-6-17(24)23-13-10-16-15(9-12(13)20)26-7-8-27-16/h2-6,9-10,19H,7-8H2,1H3,(H,23,24)/b6-5+
InChIKeyWSYLBYVJOJOQEP-AATRIKPKSA-N
XLogP4.48
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16597702
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18198191
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9191666
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide
CID 55908254
(E)-N-(2-chloro-4-methylphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7668459
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2085926
6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 122157326
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 43068430
(E)-N-(3-acetamido-4-methoxyphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 35347755
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008
(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46534566

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 27675118) is (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2cc3c(cc2Br)OCCO3)c1OC(F)F.
What is the InChIKey of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is WSYLBYVJOJOQEP-AATRIKPKSA-N. The full InChI is InChI=1S/C19H16BrF2NO5/c1-25-14-4-2-3-11(18(14)28-19(21)22)5-6-17(24)23-13-10-16-15(9-12(13)20)26-7-8-27-16/h2-6,9-10,19H,7-8H2,1H3,(H,23,24)/b6-5+.
What are the key properties of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 456.24 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 27675118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).