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

C23H23NO7 — CID 162969399

IUPACmethyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)CC(c1cccc(O)c1)c1c(O)ccc2c1OC(=CN1CCOCC1)C2=O
InChIInChI=1S/C23H23NO7/c1-29-20(27)12-17(14-3-2-4-15(25)11-14)21-18(26)6-5-16-22(28)19(31-23(16)21)13-24-7-9-30-10-8-24/h2-6,11,13,17,25-26H,7-10,12H2,1H3
InChIKeyGVVSVYQWVZEKFI-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.54
Rot. Bonds5

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

methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate (PubChem CID 162969399) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate
PubChem CID162969399
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Namemethyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)CC(c1cccc(O)c1)c1c(O)ccc2c1OC(=CN1CCOCC1)C2=O
InChIInChI=1S/C23H23NO7/c1-29-20(27)12-17(14-3-2-4-15(25)11-14)21-18(26)6-5-16-22(28)19(31-23(16)21)13-24-7-9-30-10-8-24/h2-6,11,13,17,25-26H,7-10,12H2,1H3
InChIKeyGVVSVYQWVZEKFI-UHFFFAOYSA-N
XLogP2.54
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
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 (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate
CID 125430358
methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate
CID 163092386
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate
CID 162952850
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
methyl (3S)-3-(3-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557762
methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401
(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
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688
methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate
CID 136811412
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97425340

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate (CID 162969399) is methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate is COC(=O)CC(c1cccc(O)c1)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-(3-hydroxyphenyl)propanoate?
The InChIKey is GVVSVYQWVZEKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-29-20(27)12-17(14-3-2-4-15(25)11-14)21-18(26)6-5-16-22(28)19(31-23(16)21)13-24-7-9-30-10-8-24/h2-6,11,13,17,25-26H,7-10,12H2,1H3.
What are the key properties of methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate?
methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate has a molecular weight of 425.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 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-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 162969399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).