5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one

C22H27ClO2 — CID 18696671

IUPAC5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one
SMILESCCC(=O)C1=CCC(c2cc(C)c3c(c2C)CC(C)(C)C3Cl)CC1=O
InChIInChI=1S/C22H27ClO2/c1-6-18(24)15-8-7-14(10-19(15)25)16-9-12(2)20-17(13(16)3)11-22(4,5)21(20)23/h8-9,14,21H,6-7,10-11H2,1-5H3
InChIKeyHKXNTMZQUQUJFG-UHFFFAOYSA-N
MW358.91 g/mol
LogP5.52
Rot. Bonds3

About 5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one

5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one (PubChem CID 18696671) has the molecular formula C22H27ClO2 and a molecular weight of 358.91 g/mol. Its IUPAC name is 5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one
PubChem CID18696671
Molecular FormulaC22H27ClO2
Molecular Weight358.91 g/mol
Exact Mass358.17
IUPAC Name5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one
SMILESCCC(=O)C1=CCC(c2cc(C)c3c(c2C)CC(C)(C)C3Cl)CC1=O
InChIInChI=1S/C22H27ClO2/c1-6-18(24)15-8-7-14(10-19(15)25)16-9-12(2)20-17(13(16)3)11-22(4,5)21(20)23/h8-9,14,21H,6-7,10-11H2,1-5H3
InChIKeyHKXNTMZQUQUJFG-UHFFFAOYSA-N
XLogP5.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.91
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one?
The IUPAC name of 5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one (CID 18696671) is 5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one?
The canonical SMILES for 5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one is CCC(=O)C1=CCC(c2cc(C)c3c(c2C)CC(C)(C)C3Cl)CC1=O.
What is the InChIKey of 5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one?
The InChIKey is HKXNTMZQUQUJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO2/c1-6-18(24)15-8-7-14(10-19(15)25)16-9-12(2)20-17(13(16)3)11-22(4,5)21(20)23/h8-9,14,21H,6-7,10-11H2,1-5H3.
What are the key properties of 5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one?
5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one has a molecular weight of 358.91 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one is sourced from PubChem (CID 18696671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).