[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate

C14H16BrNO5 — CID 8655936

IUPAC[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N(C)C)cc(Br)c1O
InChIInChI=1S/C14H16BrNO5/c1-16(2)12(17)8-21-13(18)5-4-9-6-10(15)14(19)11(7-9)20-3/h4-7,19H,8H2,1-3H3/b5-4+
InChIKeyZAFVXHRRJCLSHA-SNAWJCMRSA-N
MW358.19 g/mol
LogP1.81
Rot. Bonds5

About [2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate

[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 8655936) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
PubChem CID8655936
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N(C)C)cc(Br)c1O
InChIInChI=1S/C14H16BrNO5/c1-16(2)12(17)8-21-13(18)5-4-9-6-10(15)14(19)11(7-9)20-3/h4-7,19H,8H2,1-3H3/b5-4+
InChIKeyZAFVXHRRJCLSHA-SNAWJCMRSA-N
XLogP1.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.81
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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Related Compounds

[2-(diethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656025
2-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 71903104
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656064
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656077
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656097
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656415
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2097828
[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 9287863

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate (CID 8655936) is [2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N(C)C)cc(Br)c1O.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is ZAFVXHRRJCLSHA-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-16(2)12(17)8-21-13(18)5-4-9-6-10(15)14(19)11(7-9)20-3/h4-7,19H,8H2,1-3H3/b5-4+.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 358.19 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8655936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).