(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide

C11H12BrNO3 — CID 170876558

IUPAC(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(N)=O)cc(OC)c1Br
InChIInChI=1S/C11H12BrNO3/c1-15-8-5-7(3-4-10(13)14)6-9(16-2)11(8)12/h3-6H,1-2H3,(H2,13,14)/b4-3+
InChIKeyDZYYZBAZEDBTAA-ONEGZZNKSA-N
MW286.13 g/mol
LogP1.96
Rot. Bonds4

About (E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide

(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 170876558) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is (E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide
PubChem CID170876558
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(N)=O)cc(OC)c1Br
InChIInChI=1S/C11H12BrNO3/c1-15-8-5-7(3-4-10(13)14)6-9(16-2)11(8)12/h3-6H,1-2H3,(H2,13,14)/b4-3+
InChIKeyDZYYZBAZEDBTAA-ONEGZZNKSA-N
XLogP1.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.96
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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Related Compounds

3-(3,5-dibromophenyl)prop-2-enamide
CID 169482889
(Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide
CID 170877086
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 169482858
3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 169482902
3-(3-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481994
(E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 53472962
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
[5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate
CID 170877335
3-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 68883280
3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol
CID 169456373
3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70430825
(Z)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877289

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide (CID 170876558) is (E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(N)=O)cc(OC)c1Br.
What is the InChIKey of (E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is DZYYZBAZEDBTAA-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-15-8-5-7(3-4-10(13)14)6-9(16-2)11(8)12/h3-6H,1-2H3,(H2,13,14)/b4-3+.
What are the key properties of (E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide?
(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 286.13 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 170876558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).