3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid

C25H30O9 — CID 56960992

IUPAC3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid
SMILESCCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O
InChIInChI=1S/C25H30O9/c1-4-6-8-9-15-20(23(28)29)17(26)13-18(27)22(15)33-19-12-14(32-3)11-16-21(19)24(30)34-25(16,31)10-7-5-2/h11-13,26-27,31H,4-10H2,1-3H3,(H,28,29)
InChIKeyBWRBGHBJBQFFAW-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.84
Rot. Bonds11

About 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid

3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid (PubChem CID 56960992) has the molecular formula C25H30O9 and a molecular weight of 474.51 g/mol. Its IUPAC name is 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid.

Molecular Properties

Compound Name3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid
PubChem CID56960992
Molecular FormulaC25H30O9
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid
SMILESCCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O
InChIInChI=1S/C25H30O9/c1-4-6-8-9-15-20(23(28)29)17(26)13-18(27)22(15)33-19-12-14(32-3)11-16-21(19)24(30)34-25(16,31)10-7-5-2/h11-13,26-27,31H,4-10H2,1-3H3,(H,28,29)
InChIKeyBWRBGHBJBQFFAW-UHFFFAOYSA-N
XLogP4.84
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid?
The IUPAC name of 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid (CID 56960992) is 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid.
What is the SMILES notation for 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid?
The canonical SMILES for 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid is CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O.
What is the InChIKey of 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid?
The InChIKey is BWRBGHBJBQFFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O9/c1-4-6-8-9-15-20(23(28)29)17(26)13-18(27)22(15)33-19-12-14(32-3)11-16-21(19)24(30)34-25(16,31)10-7-5-2/h11-13,26-27,31H,4-10H2,1-3H3,(H,28,29).
What are the key properties of 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid?
3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid has a molecular weight of 474.51 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid is sourced from PubChem (CID 56960992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).