(2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one

C21H20O6 — CID 77106238

IUPAC(2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one
SMILESCOc1cc2c(c3c1C(=O)/C(=C\c1ccc(O)cc1)O3)OC(C(C)(C)O)C2
InChIInChI=1S/C21H20O6/c1-21(2,24)16-10-12-9-14(25-3)17-18(23)15(26-20(17)19(12)27-16)8-11-4-6-13(22)7-5-11/h4-9,16,22,24H,10H2,1-3H3/b15-8+
InChIKeyXAUGGFVKECPAPD-OVCLIPMQSA-N
MW368.39 g/mol
LogP3.09
Rot. Bonds3

About (2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one

(2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one (PubChem CID 77106238) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one
PubChem CID77106238
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one
SMILESCOc1cc2c(c3c1C(=O)/C(=C\c1ccc(O)cc1)O3)OC(C(C)(C)O)C2
InChIInChI=1S/C21H20O6/c1-21(2,24)16-10-12-9-14(25-3)17-18(23)15(26-20(17)19(12)27-16)8-11-4-6-13(22)7-5-11/h4-9,16,22,24H,10H2,1-3H3/b15-8+
InChIKeyXAUGGFVKECPAPD-OVCLIPMQSA-N
XLogP3.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-2-[(4-hydroxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
CID 141359336
(2Z)-2-[(4-hydroxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
CID 11949446
3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one
CID 162885380
7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 141359349
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252858
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
methane;(2Z)-4-methoxy-6-methyl-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 157455661
(2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 171642181
7-chloro-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171130256
(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 145361821
(2E,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991304
(2E)-5,6,7-trimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 10308825

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one?
The IUPAC name of (2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one (CID 77106238) is (2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one.
What is the SMILES notation for (2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one?
The canonical SMILES for (2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one is COc1cc2c(c3c1C(=O)/C(=C\c1ccc(O)cc1)O3)OC(C(C)(C)O)C2.
What is the InChIKey of (2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one?
The InChIKey is XAUGGFVKECPAPD-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H20O6/c1-21(2,24)16-10-12-9-14(25-3)17-18(23)15(26-20(17)19(12)27-16)8-11-4-6-13(22)7-5-11/h4-9,16,22,24H,10H2,1-3H3/b15-8+.
What are the key properties of (2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one?
(2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one has a molecular weight of 368.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one is sourced from PubChem (CID 77106238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).