(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C16H17BrN2O4 — CID 1283936

IUPAC(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)c(Br)cc1O
InChIInChI=1S/C16H17BrN2O4/c1-22-15-6-10(13(17)7-14(15)20)5-11(8-18)16(21)19-9-12-3-2-4-23-12/h5-7,12,20H,2-4,9H2,1H3,(H,19,21)/b11-5-/t12-/m0/s1
InChIKeyMHRXDPILJSTEMI-QJGQKNTRSA-N
MW381.23 g/mol
LogP2.37
Rot. Bonds5

About (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 1283936) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID1283936
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)c(Br)cc1O
InChIInChI=1S/C16H17BrN2O4/c1-22-15-6-10(13(17)7-14(15)20)5-11(8-18)16(21)19-9-12-3-2-4-23-12/h5-7,12,20H,2-4,9H2,1H3,(H,19,21)/b11-5-/t12-/m0/s1
InChIKeyMHRXDPILJSTEMI-QJGQKNTRSA-N
XLogP2.37
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126204345
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 76871334
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 11947668
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide
CID 75268561
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 76871365
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40591991
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5344688
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 42911393
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 60593922

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 1283936) is (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)c(Br)cc1O.
What is the InChIKey of (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is MHRXDPILJSTEMI-QJGQKNTRSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c1-22-15-6-10(13(17)7-14(15)20)5-11(8-18)16(21)19-9-12-3-2-4-23-12/h5-7,12,20H,2-4,9H2,1H3,(H,19,21)/b11-5-/t12-/m0/s1.
What are the key properties of (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 381.23 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 1283936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).