4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one

C25H27BO6 — CID 123209962

IUPAC4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2oc1=O
InChIInChI=1S/C25H27BO6/c1-15(27)13-18(16-9-7-6-8-10-16)21-22(28)19-14-17(11-12-20(19)30-23(21)29)26-31-24(2,3)25(4,5)32-26/h6-12,14,18,28H,13H2,1-5H3
InChIKeyGWHOVHKYIORDLR-UHFFFAOYSA-N
MW434.30 g/mol
LogP3.91
Rot. Bonds5

About 4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one

4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one (PubChem CID 123209962) has the molecular formula C25H27BO6 and a molecular weight of 434.30 g/mol. Its IUPAC name is 4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
PubChem CID123209962
Molecular FormulaC25H27BO6
Molecular Weight434.30 g/mol
Exact Mass434.19
IUPAC Name4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2oc1=O
InChIInChI=1S/C25H27BO6/c1-15(27)13-18(16-9-7-6-8-10-16)21-22(28)19-14-17(11-12-20(19)30-23(21)29)26-31-24(2,3)25(4,5)32-26/h6-12,14,18,28H,13H2,1-5H3
InChIKeyGWHOVHKYIORDLR-UHFFFAOYSA-N
XLogP3.91
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one (CID 123209962) is 4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one is CC(=O)CC(c1ccccc1)c1c(O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one?
The InChIKey is GWHOVHKYIORDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BO6/c1-15(27)13-18(16-9-7-6-8-10-16)21-22(28)19-14-17(11-12-20(19)30-23(21)29)26-31-24(2,3)25(4,5)32-26/h6-12,14,18,28H,13H2,1-5H3.
What are the key properties of 4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one?
4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one has a molecular weight of 434.30 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one is sourced from PubChem (CID 123209962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).