4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one

C18H16O5 — CID 91214712

IUPAC4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCCCOc1ccc(C=C2Oc3cc(O)cc(O)c3C2=O)cc1
InChIInChI=1S/C18H16O5/c1-2-7-22-13-5-3-11(4-6-13)8-16-18(21)17-14(20)9-12(19)10-15(17)23-16/h3-6,8-10,19-20H,2,7H2,1H3
InChIKeyFWPBYDRHTYUGMV-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.50
Rot. Bonds4

About 4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one

4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 91214712) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID91214712
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCCCOc1ccc(C=C2Oc3cc(O)cc(O)c3C2=O)cc1
InChIInChI=1S/C18H16O5/c1-2-7-22-13-5-3-11(4-6-13)8-16-18(21)17-14(20)9-12(19)10-15(17)23-16/h3-6,8-10,19-20H,2,7H2,1H3
InChIKeyFWPBYDRHTYUGMV-UHFFFAOYSA-N
XLogP3.50
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 71395967
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 139359988
(2Z)-4,6-dihydroxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 90676895
(2Z)-4,6-dihydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 46838130
(2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one
CID 169438541
5-[2-(4-propoxyphenyl)ethenyl]benzene-1,3-diol
CID 67436297
4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one
CID 163021953
4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one
CID 42607759
6-hydroxy-2-[(3-methoxy-4-propoxyphenyl)methylidene]-1-benzofuran-3-one
CID 54352699
3-[(4-propoxyphenyl)methylidene]-2-benzofuran-1-one
CID 154372983
(2Z)-2-[(4-hydroxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
CID 11949446

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one (CID 91214712) is 4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one is CCCOc1ccc(C=C2Oc3cc(O)cc(O)c3C2=O)cc1.
What is the InChIKey of 4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is FWPBYDRHTYUGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-2-7-22-13-5-3-11(4-6-13)8-16-18(21)17-14(20)9-12(19)10-15(17)23-16/h3-6,8-10,19-20H,2,7H2,1H3.
What are the key properties of 4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one?
4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 312.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 91214712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).