(3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one

C24H27NO — CID 5467338

IUPAC(3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one
SMILESCCCCc1c2c(nc3c1CC/C(=C\c1ccccc1)C3=O)CCCC2
InChIInChI=1S/C24H27NO/c1-2-3-11-19-20-12-7-8-13-22(20)25-23-21(19)15-14-18(24(23)26)16-17-9-5-4-6-10-17/h4-6,9-10,16H,2-3,7-8,11-15H2,1H3/b18-16+
InChIKeyMKYYMYHNGVVXFN-FBMGVBCBSA-N
MW345.49 g/mol
LogP5.52
Rot. Bonds4

About (3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one

(3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one (PubChem CID 5467338) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is (3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one
PubChem CID5467338
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name(3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one
SMILESCCCCc1c2c(nc3c1CC/C(=C\c1ccccc1)C3=O)CCCC2
InChIInChI=1S/C24H27NO/c1-2-3-11-19-20-12-7-8-13-22(20)25-23-21(19)15-14-18(24(23)26)16-17-9-5-4-6-10-17/h4-6,9-10,16H,2-3,7-8,11-15H2,1H3/b18-16+
InChIKeyMKYYMYHNGVVXFN-FBMGVBCBSA-N
XLogP5.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one?
The IUPAC name of (3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one (CID 5467338) is (3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one.
What is the SMILES notation for (3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one?
The canonical SMILES for (3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one is CCCCc1c2c(nc3c1CC/C(=C\c1ccccc1)C3=O)CCCC2.
What is the InChIKey of (3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one?
The InChIKey is MKYYMYHNGVVXFN-FBMGVBCBSA-N. The full InChI is InChI=1S/C24H27NO/c1-2-3-11-19-20-12-7-8-13-22(20)25-23-21(19)15-14-18(24(23)26)16-17-9-5-4-6-10-17/h4-6,9-10,16H,2-3,7-8,11-15H2,1H3/b18-16+.
What are the key properties of (3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one?
(3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one has a molecular weight of 345.49 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one is sourced from PubChem (CID 5467338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).