methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate

C24H23NO8 — CID 162952850

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)c1c(O)ccc2c1OC(=CN1CCOCC1)C2=O
InChIInChI=1S/C24H23NO8/c1-29-21(27)11-16(14-2-5-18-19(10-14)32-13-31-18)22-17(26)4-3-15-23(28)20(33-24(15)22)12-25-6-8-30-9-7-25/h2-5,10,12,16,26H,6-9,11,13H2,1H3
InChIKeyGBLUKCAQANEAEG-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.56
Rot. Bonds5

About methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate

methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate (PubChem CID 162952850) has the molecular formula C24H23NO8 and a molecular weight of 453.45 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate
PubChem CID162952850
Molecular FormulaC24H23NO8
Molecular Weight453.45 g/mol
Exact Mass453.14
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)c1c(O)ccc2c1OC(=CN1CCOCC1)C2=O
InChIInChI=1S/C24H23NO8/c1-29-21(27)11-16(14-2-5-18-19(10-14)32-13-31-18)22-17(26)4-3-15-23(28)20(33-24(15)22)12-25-6-8-30-9-7-25/h2-5,10,12,16,26H,6-9,11,13H2,1H3
InChIKeyGBLUKCAQANEAEG-UHFFFAOYSA-N
XLogP2.56
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate
CID 162969399
methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate
CID 163092386
methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate
CID 125430358
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684
methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636664
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97424866
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99993083
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 99998061
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636632
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 99984912
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97424441

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate (CID 162952850) is methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate is COC(=O)CC(c1ccc2c(c1)OCO2)c1c(O)ccc2c1OC(=CN1CCOCC1)C2=O.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate?
The InChIKey is GBLUKCAQANEAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO8/c1-29-21(27)11-16(14-2-5-18-19(10-14)32-13-31-18)22-17(26)4-3-15-23(28)20(33-24(15)22)12-25-6-8-30-9-7-25/h2-5,10,12,16,26H,6-9,11,13H2,1H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate?
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate has a molecular weight of 453.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate is sourced from PubChem (CID 162952850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).