5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one

C23H29ClO2 — CID 18696682

IUPAC5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one
SMILESCCC(=O)C1=CCC(c2c(C)c(C)c3c(c2Cl)CC(C)(CC)C3)CC1=O
InChIInChI=1S/C23H29ClO2/c1-6-19(25)16-9-8-15(10-20(16)26)21-14(4)13(3)17-11-23(5,7-2)12-18(17)22(21)24/h9,15H,6-8,10-12H2,1-5H3
InChIKeyVWDQABFUQDLLHS-UHFFFAOYSA-N
MW372.94 g/mol
LogP5.82
Rot. Bonds4

About 5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one

5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one (PubChem CID 18696682) has the molecular formula C23H29ClO2 and a molecular weight of 372.94 g/mol. Its IUPAC name is 5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one
PubChem CID18696682
Molecular FormulaC23H29ClO2
Molecular Weight372.94 g/mol
Exact Mass372.19
IUPAC Name5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one
SMILESCCC(=O)C1=CCC(c2c(C)c(C)c3c(c2Cl)CC(C)(CC)C3)CC1=O
InChIInChI=1S/C23H29ClO2/c1-6-19(25)16-9-8-15(10-20(16)26)21-14(4)13(3)17-11-23(5,7-2)12-18(17)22(21)24/h9,15H,6-8,10-12H2,1-5H3
InChIKeyVWDQABFUQDLLHS-UHFFFAOYSA-N
XLogP5.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.94
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one?
The IUPAC name of 5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one (CID 18696682) is 5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one?
The canonical SMILES for 5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one is CCC(=O)C1=CCC(c2c(C)c(C)c3c(c2Cl)CC(C)(CC)C3)CC1=O.
What is the InChIKey of 5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one?
The InChIKey is VWDQABFUQDLLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO2/c1-6-19(25)16-9-8-15(10-20(16)26)21-14(4)13(3)17-11-23(5,7-2)12-18(17)22(21)24/h9,15H,6-8,10-12H2,1-5H3.
What are the key properties of 5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one?
5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one has a molecular weight of 372.94 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)-2-propanoylcyclohex-2-en-1-one is sourced from PubChem (CID 18696682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).