(Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide

C12H14BrNO3 — CID 170877086

IUPAC(Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C\C(N)=O)ccc1OCCBr
InChIInChI=1S/C12H14BrNO3/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-5,8H,6-7H2,1H3,(H2,14,15)/b5-3-
InChIKeyZVGLUSXJRBOFBL-HYXAFXHYSA-N
MW300.15 g/mol
LogP1.97
Rot. Bonds6

About (Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide

(Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 170877086) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID170877086
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C\C(N)=O)ccc1OCCBr
InChIInChI=1S/C12H14BrNO3/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-5,8H,6-7H2,1H3,(H2,14,15)/b5-3-
InChIKeyZVGLUSXJRBOFBL-HYXAFXHYSA-N
XLogP1.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70430825
3-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 68883280
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
5-[(Z)-2-[3-(2-bromoethoxy)-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 56935715
(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 68506990
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide (CID 170877086) is (Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C\C(N)=O)ccc1OCCBr.
What is the InChIKey of (Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is ZVGLUSXJRBOFBL-HYXAFXHYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-5,8H,6-7H2,1H3,(H2,14,15)/b5-3-.
What are the key properties of (Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide?
(Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 300.15 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 170877086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).