3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide

C13H16BrNO4 — CID 77064958

IUPAC3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(CO)CO
InChIInChI=1S/C13H16BrNO4/c1-19-12-4-3-10(14)6-9(12)2-5-13(18)15-11(7-16)8-17/h2-6,11,16-17H,7-8H2,1H3,(H,15,18)
InChIKeyOKPMNVVIMULQCR-UHFFFAOYSA-N
MW330.18 g/mol
LogP0.94
Rot. Bonds6

About 3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide

3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide (PubChem CID 77064958) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
PubChem CID77064958
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(CO)CO
InChIInChI=1S/C13H16BrNO4/c1-19-12-4-3-10(14)6-9(12)2-5-13(18)15-11(7-16)8-17/h2-6,11,16-17H,7-8H2,1H3,(H,15,18)
InChIKeyOKPMNVVIMULQCR-UHFFFAOYSA-N
XLogP0.94
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252922
(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750365
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid
CID 76954405
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733792
(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
CID 55709602
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
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide (CID 77064958) is 3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)NC(CO)CO.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide?
The InChIKey is OKPMNVVIMULQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-19-12-4-3-10(14)6-9(12)2-5-13(18)15-11(7-16)8-17/h2-6,11,16-17H,7-8H2,1H3,(H,15,18).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide?
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide has a molecular weight of 330.18 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide is sourced from PubChem (CID 77064958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).