[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C20H20BrNO5 — CID 2398692

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H20BrNO5/c1-25-17-8-6-15(11-18(17)26-2)12-22-19(23)13-27-20(24)9-7-14-4-3-5-16(21)10-14/h3-11H,12-13H2,1-2H3,(H,22,23)/b9-7+
InChIKeyXHLCVXPCOIOINE-VQHVLOKHSA-N
MW434.29 g/mol
LogP3.34
Rot. Bonds8

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 2398692) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID2398692
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H20BrNO5/c1-25-17-8-6-15(11-18(17)26-2)12-22-19(23)13-27-20(24)9-7-14-4-3-5-16(21)10-14/h3-11H,12-13H2,1-2H3,(H,22,23)/b9-7+
InChIKeyXHLCVXPCOIOINE-VQHVLOKHSA-N
XLogP3.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 2398692) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is COc1ccc(CNC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is XHLCVXPCOIOINE-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-25-17-8-6-15(11-18(17)26-2)12-22-19(23)13-27-20(24)9-7-14-4-3-5-16(21)10-14/h3-11H,12-13H2,1-2H3,(H,22,23)/b9-7+.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 434.29 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 2398692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).