5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione

C19H23ClO2 — CID 18696679

IUPAC5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione
SMILESCc1c(Cl)c(C2CC(=O)CC(=O)C2)c(C)c2c1CC(C)(C)C2
InChIInChI=1S/C19H23ClO2/c1-10-15-8-19(3,4)9-16(15)11(2)18(20)17(10)12-5-13(21)7-14(22)6-12/h12H,5-9H2,1-4H3
InChIKeyNTWGYIWDNPYKMG-UHFFFAOYSA-N
MW318.84 g/mol
LogP4.49
Rot. Bonds1

About 5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione

5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione (PubChem CID 18696679) has the molecular formula C19H23ClO2 and a molecular weight of 318.84 g/mol. Its IUPAC name is 5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione
PubChem CID18696679
Molecular FormulaC19H23ClO2
Molecular Weight318.84 g/mol
Exact Mass318.14
IUPAC Name5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione
SMILESCc1c(Cl)c(C2CC(=O)CC(=O)C2)c(C)c2c1CC(C)(C)C2
InChIInChI=1S/C19H23ClO2/c1-10-15-8-19(3,4)9-16(15)11(2)18(20)17(10)12-5-13(21)7-14(22)6-12/h12H,5-9H2,1-4H3
InChIKeyNTWGYIWDNPYKMG-UHFFFAOYSA-N
XLogP4.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.84
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione (CID 18696679) is 5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione is Cc1c(Cl)c(C2CC(=O)CC(=O)C2)c(C)c2c1CC(C)(C)C2.
What is the InChIKey of 5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione?
The InChIKey is NTWGYIWDNPYKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO2/c1-10-15-8-19(3,4)9-16(15)11(2)18(20)17(10)12-5-13(21)7-14(22)6-12/h12H,5-9H2,1-4H3.
What are the key properties of 5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione?
5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione has a molecular weight of 318.84 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 18696679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).