[(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate

C16H18BrNO5 — CID 28700791

IUPAC[(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)O[C@@H](C)COC)cc(Br)c1O
InChIInChI=1S/C16H18BrNO5/c1-4-22-14-7-11(6-13(17)15(14)19)5-12(8-18)16(20)23-10(2)9-21-3/h5-7,10,19H,4,9H2,1-3H3/b12-5+/t10-/m0/s1
InChIKeyNDYKOHLDPYEQCP-YIVIPITNSA-N
MW384.23 g/mol
LogP3.04
Rot. Bonds7

About [(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate

[(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate (PubChem CID 28700791) has the molecular formula C16H18BrNO5 and a molecular weight of 384.23 g/mol. Its IUPAC name is [(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
PubChem CID28700791
Molecular FormulaC16H18BrNO5
Molecular Weight384.23 g/mol
Exact Mass383.04
IUPAC Name[(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)O[C@@H](C)COC)cc(Br)c1O
InChIInChI=1S/C16H18BrNO5/c1-4-22-14-7-11(6-13(17)15(14)19)5-12(8-18)16(20)23-10(2)9-21-3/h5-7,10,19H,4,9H2,1-3H3/b12-5+/t10-/m0/s1
InChIKeyNDYKOHLDPYEQCP-YIVIPITNSA-N
XLogP3.04
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 28700793
(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241534
2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7480705
(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 52643683
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 75835771
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 2634148
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382219
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 5042089
3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 4510066
(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 78889258
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of [(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate (CID 28700791) is [(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for [(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for [(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate is CCOc1cc(/C=C(\C#N)C(=O)O[C@@H](C)COC)cc(Br)c1O.
What is the InChIKey of [(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate?
The InChIKey is NDYKOHLDPYEQCP-YIVIPITNSA-N. The full InChI is InChI=1S/C16H18BrNO5/c1-4-22-14-7-11(6-13(17)15(14)19)5-12(8-18)16(20)23-10(2)9-21-3/h5-7,10,19H,4,9H2,1-3H3/b12-5+/t10-/m0/s1.
What are the key properties of [(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate?
[(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate has a molecular weight of 384.23 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 28700791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).