(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide

C17H13BrClNO3 — CID 1485116

IUPAC(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1Br)OCO2)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClNO3/c18-14-8-16-15(22-10-23-16)7-12(14)3-6-17(21)20-9-11-1-4-13(19)5-2-11/h1-8H,9-10H2,(H,20,21)/b6-3+
InChIKeyYCFBWXMAKHHVNX-ZZXKWVIFSA-N
MW394.65 g/mol
LogP4.16
Rot. Bonds4

About (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide

(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide (PubChem CID 1485116) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
PubChem CID1485116
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1Br)OCO2)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClNO3/c18-14-8-16-15(22-10-23-16)7-12(14)3-6-17(21)20-9-11-1-4-13(19)5-2-11/h1-8H,9-10H2,(H,20,21)/b6-3+
InChIKeyYCFBWXMAKHHVNX-ZZXKWVIFSA-N
XLogP4.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide (CID 1485116) is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide is O=C(/C=C/c1cc2c(cc1Br)OCO2)NCc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide?
The InChIKey is YCFBWXMAKHHVNX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c18-14-8-16-15(22-10-23-16)7-12(14)3-6-17(21)20-9-11-1-4-13(19)5-2-11/h1-8H,9-10H2,(H,20,21)/b6-3+.
What are the key properties of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide?
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide has a molecular weight of 394.65 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 1485116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).