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

C18H16BrNO4 — CID 1481501

IUPAC(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C18H16BrNO4/c1-22-14-5-2-12(3-6-14)10-20-18(21)7-4-13-8-16-17(9-15(13)19)24-11-23-16/h2-9H,10-11H2,1H3,(H,20,21)/b7-4+
InChIKeyMHUGYORHQLPQAO-QPJJXVBHSA-N
MW390.23 g/mol
LogP3.52
Rot. Bonds5

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

(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 1481501) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID1481501
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C18H16BrNO4/c1-22-14-5-2-12(3-6-14)10-20-18(21)7-4-13-8-16-17(9-15(13)19)24-11-23-16/h2-9H,10-11H2,1H3,(H,20,21)/b7-4+
InChIKeyMHUGYORHQLPQAO-QPJJXVBHSA-N
XLogP3.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 1481501) is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is MHUGYORHQLPQAO-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-22-14-5-2-12(3-6-14)10-20-18(21)7-4-13-8-16-17(9-15(13)19)24-11-23-16/h2-9H,10-11H2,1H3,(H,20,21)/b7-4+.
What are the key properties of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 390.23 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 1481501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).