ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate

C15H18BrNO4 — CID 76930220

IUPACethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)C=Cc1cc(Br)ccc1OC
InChIInChI=1S/C15H18BrNO4/c1-3-21-15(19)8-9-17-14(18)7-4-11-10-12(16)5-6-13(11)20-2/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyIAXNRJTXBSQFPS-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.54
Rot. Bonds7

About ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate

ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate (PubChem CID 76930220) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate
PubChem CID76930220
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Nameethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)C=Cc1cc(Br)ccc1OC
InChIInChI=1S/C15H18BrNO4/c1-3-21-15(19)8-9-17-14(18)7-4-11-10-12(16)5-6-13(11)20-2/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyIAXNRJTXBSQFPS-UHFFFAOYSA-N
XLogP2.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.54
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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Related Compounds

N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318684
2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79468601
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555434
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733792
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643292
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 7935033
3-(5-bromo-2-ethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4099886

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate (CID 76930220) is ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate is CCOC(=O)CCNC(=O)C=Cc1cc(Br)ccc1OC.
What is the InChIKey of ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate?
The InChIKey is IAXNRJTXBSQFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-3-21-15(19)8-9-17-14(18)7-4-11-10-12(16)5-6-13(11)20-2/h4-7,10H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate?
ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate has a molecular weight of 356.22 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 76930220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).