[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

C26H28N2O8 — CID 42911392

IUPAC[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H28N2O8/c1-31-21-11-16(10-18(14-27)25(29)28-15-19-6-5-9-35-19)7-8-20(21)36-26(30)17-12-22(32-2)24(34-4)23(13-17)33-3/h7-8,10-13,19H,5-6,9,15H2,1-4H3,(H,28,29)/b18-10+
InChIKeyUYTMCABUHJNFQT-VCHYOVAHSA-N
MW496.52 g/mol
LogP3.14
Rot. Bonds10

About [4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 42911392) has the molecular formula C26H28N2O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
PubChem CID42911392
Molecular FormulaC26H28N2O8
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H28N2O8/c1-31-21-11-16(10-18(14-27)25(29)28-15-19-6-5-9-35-19)7-8-20(21)36-26(30)17-12-22(32-2)24(34-4)23(13-17)33-3/h7-8,10-13,19H,5-6,9,15H2,1-4H3,(H,28,29)/b18-10+
InChIKeyUYTMCABUHJNFQT-VCHYOVAHSA-N
XLogP3.14
TPSA125.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 42911393
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
4-[[4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 40603710
(E)-2-cyano-3-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203400
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40591991
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 11947668
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126211685
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (CID 42911392) is [4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is UYTMCABUHJNFQT-VCHYOVAHSA-N. The full InChI is InChI=1S/C26H28N2O8/c1-31-21-11-16(10-18(14-27)25(29)28-15-19-6-5-9-35-19)7-8-20(21)36-26(30)17-12-22(32-2)24(34-4)23(13-17)33-3/h7-8,10-13,19H,5-6,9,15H2,1-4H3,(H,28,29)/b18-10+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 496.52 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 42911392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).