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

C24H25NO7 — CID 163092386

IUPACmethyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1)c1c(O)ccc2c1OC(=CN1CCOCC1)C2=O
InChIInChI=1S/C24H25NO7/c1-29-16-5-3-15(4-6-16)18(13-21(27)30-2)22-19(26)8-7-17-23(28)20(32-24(17)22)14-25-9-11-31-12-10-25/h3-8,14,18,26H,9-13H2,1-2H3
InChIKeyZGLNIUIZMGVKCX-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.84
Rot. Bonds6

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

methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate (PubChem CID 163092386) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate
PubChem CID163092386
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Namemethyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1)c1c(O)ccc2c1OC(=CN1CCOCC1)C2=O
InChIInChI=1S/C24H25NO7/c1-29-16-5-3-15(4-6-16)18(13-21(27)30-2)22-19(26)8-7-17-23(28)20(32-24(17)22)14-25-9-11-31-12-10-25/h3-8,14,18,26H,9-13H2,1-2H3
InChIKeyZGLNIUIZMGVKCX-UHFFFAOYSA-N
XLogP2.84
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate
CID 162952850
methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate
CID 125430358
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
3,3-bis(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 110673887
(3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid
CID 99998719
(3R)-3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 8022836
3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 64527154
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 99996288
methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate
CID 97424715

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate (CID 163092386) is methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate is COC(=O)CC(c1ccc(OC)cc1)c1c(O)ccc2c1OC(=CN1CCOCC1)C2=O.
What is the InChIKey of methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate?
The InChIKey is ZGLNIUIZMGVKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-29-16-5-3-15(4-6-16)18(13-21(27)30-2)22-19(26)8-7-17-23(28)20(32-24(17)22)14-25-9-11-31-12-10-25/h3-8,14,18,26H,9-13H2,1-2H3.
What are the key properties of methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate?
methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate has a molecular weight of 439.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 163092386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).