2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C23H22O6 — CID 163090727

IUPAC2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCOc1ccc(C=C2Oc3c(ccc4c3C(CC(C)C)CC(=O)O4)C2=O)cc1O
InChIInChI=1S/C23H22O6/c1-12(2)8-14-11-20(25)28-18-7-5-15-22(26)19(29-23(15)21(14)18)10-13-4-6-17(27-3)16(24)9-13/h4-7,9-10,12,14,24H,8,11H2,1-3H3
InChIKeyVYVHZBDUVNIVOI-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.46
Rot. Bonds4

About 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 163090727) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
PubChem CID163090727
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCOc1ccc(C=C2Oc3c(ccc4c3C(CC(C)C)CC(=O)O4)C2=O)cc1O
InChIInChI=1S/C23H22O6/c1-12(2)8-14-11-20(25)28-18-7-5-15-22(26)19(29-23(15)21(14)18)10-13-4-6-17(27-3)16(24)9-13/h4-7,9-10,12,14,24H,8,11H2,1-3H3
InChIKeyVYVHZBDUVNIVOI-UHFFFAOYSA-N
XLogP4.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206306
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252728
(2Z,9R)-9-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124878935
(2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124875185
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252858
(2Z,9S)-9-(2H-chromen-3-yl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124879027
(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(4-oxochromen-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206129
(2E,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991304
2-(furan-2-ylmethylidene)-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162880920
(2Z,9R)-2-[(4-methoxyphenyl)methylidene]-9-(3-methoxy-4-propan-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99995987
(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124877012
7-chloro-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171130256

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The IUPAC name of 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 163090727) is 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.
What is the SMILES notation for 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The canonical SMILES for 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1ccc(C=C2Oc3c(ccc4c3C(CC(C)C)CC(=O)O4)C2=O)cc1O.
What is the InChIKey of 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The InChIKey is VYVHZBDUVNIVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-12(2)8-14-11-20(25)28-18-7-5-15-22(26)19(29-23(15)21(14)18)10-13-4-6-17(27-3)16(24)9-13/h4-7,9-10,12,14,24H,8,11H2,1-3H3.
What are the key properties of 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 394.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-(2-methylpropyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 163090727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).