(E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C19H16BrClN2O4 — CID 60621079

IUPAC(E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(Br)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H16BrClN2O4/c1-11(24)22-15-4-3-13(20)10-16(15)23-18(25)5-2-12-8-14(21)19-17(9-12)26-6-7-27-19/h2-5,8-10H,6-7H2,1H3,(H,22,24)(H,23,25)/b5-2+
InChIKeyWVHVWQPRMCDWEB-GORDUTHDSA-N
MW451.70 g/mol
LogP4.48
Rot. Bonds4

About (E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

(E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 60621079) has the molecular formula C19H16BrClN2O4 and a molecular weight of 451.70 g/mol. Its IUPAC name is (E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID60621079
Molecular FormulaC19H16BrClN2O4
Molecular Weight451.70 g/mol
Exact Mass450.00
IUPAC Name(E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(Br)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H16BrClN2O4/c1-11(24)22-15-4-3-13(20)10-16(15)23-18(25)5-2-12-8-14(21)19-17(9-12)26-6-7-27-19/h2-5,8-10H,6-7H2,1H3,(H,22,24)(H,23,25)/b5-2+
InChIKeyWVHVWQPRMCDWEB-GORDUTHDSA-N
XLogP4.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 54.48
H-Bond Donors ≤ 52
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-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370345
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 9402596
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9192306
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 98835677
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-N-(2-acetamido-5-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-enamide
CID 60621212
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9398740

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 60621079) is (E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is CC(=O)Nc1ccc(Br)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is WVHVWQPRMCDWEB-GORDUTHDSA-N. The full InChI is InChI=1S/C19H16BrClN2O4/c1-11(24)22-15-4-3-13(20)10-16(15)23-18(25)5-2-12-8-14(21)19-17(9-12)26-6-7-27-19/h2-5,8-10H,6-7H2,1H3,(H,22,24)(H,23,25)/b5-2+.
What are the key properties of (E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
(E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 451.70 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 60621079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).