4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one

C20H31ClO2Si — CID 140762990

IUPAC4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one
SMILESCC(C)[Si](Oc1ccc(Cl)c2c1C(=O)C(C)(C)C2)(C(C)C)C(C)C
InChIInChI=1S/C20H31ClO2Si/c1-12(2)24(13(3)4,14(5)6)23-17-10-9-16(21)15-11-20(7,8)19(22)18(15)17/h9-10,12-14H,11H2,1-8H3
InChIKeyTZRSXTMRIZQTAF-UHFFFAOYSA-N
MW367.01 g/mol
LogP6.66
Rot. Bonds5

About 4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one

4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one (PubChem CID 140762990) has the molecular formula C20H31ClO2Si and a molecular weight of 367.01 g/mol. Its IUPAC name is 4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one.

Molecular Properties

Compound Name4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one
PubChem CID140762990
Molecular FormulaC20H31ClO2Si
Molecular Weight367.01 g/mol
Exact Mass366.18
IUPAC Name4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one
SMILESCC(C)[Si](Oc1ccc(Cl)c2c1C(=O)C(C)(C)C2)(C(C)C)C(C)C
InChIInChI=1S/C20H31ClO2Si/c1-12(2)24(13(3)4,14(5)6)23-17-10-9-16(21)15-11-20(7,8)19(22)18(15)17/h9-10,12-14H,11H2,1-8H3
InChIKeyTZRSXTMRIZQTAF-UHFFFAOYSA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.01
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one?
The IUPAC name of 4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one (CID 140762990) is 4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one.
What is the SMILES notation for 4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one?
The canonical SMILES for 4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one is CC(C)[Si](Oc1ccc(Cl)c2c1C(=O)C(C)(C)C2)(C(C)C)C(C)C.
What is the InChIKey of 4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one?
The InChIKey is TZRSXTMRIZQTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClO2Si/c1-12(2)24(13(3)4,14(5)6)23-17-10-9-16(21)15-11-20(7,8)19(22)18(15)17/h9-10,12-14H,11H2,1-8H3.
What are the key properties of 4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one?
4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one has a molecular weight of 367.01 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one is sourced from PubChem (CID 140762990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).