9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one

C21H21ClO3 — CID 86716887

IUPAC9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one
SMILESCC(C)c1cc(C(C)C)c2c(c1)C1(Cl)C(=O)c3ccccc3C1(O)O2
InChIInChI=1S/C21H21ClO3/c1-11(2)13-9-15(12(3)4)18-17(10-13)20(22)19(23)14-7-5-6-8-16(14)21(20,24)25-18/h5-12,24H,1-4H3
InChIKeyXVNMDULOHAFGHM-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.80
Rot. Bonds2

About 9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one

9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one (PubChem CID 86716887) has the molecular formula C21H21ClO3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one.

Molecular Properties

Compound Name9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one
PubChem CID86716887
Molecular FormulaC21H21ClO3
Molecular Weight356.85 g/mol
Exact Mass356.12
IUPAC Name9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one
SMILESCC(C)c1cc(C(C)C)c2c(c1)C1(Cl)C(=O)c3ccccc3C1(O)O2
InChIInChI=1S/C21H21ClO3/c1-11(2)13-9-15(12(3)4)18-17(10-13)20(22)19(23)14-7-5-6-8-16(14)21(20,24)25-18/h5-12,24H,1-4H3
InChIKeyXVNMDULOHAFGHM-UHFFFAOYSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one?
The IUPAC name of 9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one (CID 86716887) is 9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one.
What is the SMILES notation for 9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one?
The canonical SMILES for 9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one is CC(C)c1cc(C(C)C)c2c(c1)C1(Cl)C(=O)c3ccccc3C1(O)O2.
What is the InChIKey of 9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one?
The InChIKey is XVNMDULOHAFGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO3/c1-11(2)13-9-15(12(3)4)18-17(10-13)20(22)19(23)14-7-5-6-8-16(14)21(20,24)25-18/h5-12,24H,1-4H3.
What are the key properties of 9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one?
9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one has a molecular weight of 356.85 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one is sourced from PubChem (CID 86716887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).