(2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one

C22H16O6 — CID 10156359

IUPAC(2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(OCc3ccccc3)cc2O)Oc2c1ccc(O)c2O
InChIInChI=1S/C22H16O6/c23-17-9-8-16-20(25)19(28-22(16)21(17)26)10-14-6-7-15(11-18(14)24)27-12-13-4-2-1-3-5-13/h1-11,23-24,26H,12H2/b19-10-
InChIKeyXWBKQULRNBWJKE-GRSHGNNSSA-N
MW376.36 g/mol
LogP4.00
Rot. Bonds4

About (2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one

(2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 10156359) has the molecular formula C22H16O6 and a molecular weight of 376.36 g/mol. Its IUPAC name is (2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID10156359
Molecular FormulaC22H16O6
Molecular Weight376.36 g/mol
Exact Mass376.09
IUPAC Name(2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(OCc3ccccc3)cc2O)Oc2c1ccc(O)c2O
InChIInChI=1S/C22H16O6/c23-17-9-8-16-20(25)19(28-22(16)21(17)26)10-14-6-7-15(11-18(14)24)27-12-13-4-2-1-3-5-13/h1-11,23-24,26H,12H2/b19-10-
InChIKeyXWBKQULRNBWJKE-GRSHGNNSSA-N
XLogP4.00
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
CID 177389939
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2018517
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
6-phenylmethoxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3974809
(2E)-2-(3,3-diphenylprop-2-enylidene)-6,7-dihydroxy-1-benzofuran-3-one
CID 173225613
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-phenylmethoxy-1-benzofuran-3-one
CID 35494067
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737
2-phenyl-5-phenylmethoxyphenol
CID 123808909
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 35494062
6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one
CID 85059297
6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one
CID 91518772

Frequently Asked Questions

What is the IUPAC name of (2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one (CID 10156359) is (2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2ccc(OCc3ccccc3)cc2O)Oc2c1ccc(O)c2O.
What is the InChIKey of (2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is XWBKQULRNBWJKE-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H16O6/c23-17-9-8-16-20(25)19(28-22(16)21(17)26)10-14-6-7-15(11-18(14)24)27-12-13-4-2-1-3-5-13/h1-11,23-24,26H,12H2/b19-10-.
What are the key properties of (2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 376.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 10156359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).