(E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H24N2O8 — CID 51453771

IUPAC(E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC[C@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C23H24N2O8/c1-28-19-8-14(9-20(29-2)22(19)30-3)4-7-21(26)24-11-16-12-25(23(27)33-16)15-5-6-17-18(10-15)32-13-31-17/h4-10,16H,11-13H2,1-3H3,(H,24,26)/b7-4+/t16-/m0/s1
InChIKeyHHFWWAIQYFEALY-RRGWEWPQSA-N
MW456.45 g/mol
LogP2.60
Rot. Bonds8

About (E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 51453771) has the molecular formula C23H24N2O8 and a molecular weight of 456.45 g/mol. Its IUPAC name is (E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID51453771
Molecular FormulaC23H24N2O8
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name(E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC[C@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C23H24N2O8/c1-28-19-8-14(9-20(29-2)22(19)30-3)4-7-21(26)24-11-16-12-25(23(27)33-16)15-5-6-17-18(10-15)32-13-31-17/h4-10,16H,11-13H2,1-3H3,(H,24,26)/b7-4+/t16-/m0/s1
InChIKeyHHFWWAIQYFEALY-RRGWEWPQSA-N
XLogP2.60
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea
CID 16923325
(Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 16919176
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-(2-methylphenoxy)acetamide
CID 16921998
N-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(6-methoxy-1,5-naphthyridin-4-yl)prop-2-enamide
CID 91422533
1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 51446275
(E)-N-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(6-fluoroquinolin-4-yl)prop-2-enamide
CID 25116238
3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 4785178
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide
CID 16918417
N-[[(5R)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxochromene-2-carboxamide
CID 40940886
N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxochromene-2-carboxamide
CID 40940887
N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-(trifluoromethyl)benzamide
CID 16921978

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 51453771) is (E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC[C@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is HHFWWAIQYFEALY-RRGWEWPQSA-N. The full InChI is InChI=1S/C23H24N2O8/c1-28-19-8-14(9-20(29-2)22(19)30-3)4-7-21(26)24-11-16-12-25(23(27)33-16)15-5-6-17-18(10-15)32-13-31-17/h4-10,16H,11-13H2,1-3H3,(H,24,26)/b7-4+/t16-/m0/s1.
What are the key properties of (E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 456.45 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 51453771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).