(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C28H29NO3 — CID 5175008

IUPAC(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC1CC(=Cc2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)C(C)(C)C)c2C1
InChIInChI=1S/C28H29NO3/c1-18-14-20(16-19-10-6-5-7-11-19)26-22(15-18)25(21-12-8-9-13-23(21)29-26)27(31)32-17-24(30)28(2,3)4/h5-13,16,18H,14-15,17H2,1-4H3
InChIKeyCSLQUZGQVHHIBP-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.13
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 5175008) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID5175008
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC1CC(=Cc2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)C(C)(C)C)c2C1
InChIInChI=1S/C28H29NO3/c1-18-14-20(16-19-10-6-5-7-11-19)26-22(15-18)25(21-12-8-9-13-23(21)29-26)27(31)32-17-24(30)28(2,3)4/h5-13,16,18H,14-15,17H2,1-4H3
InChIKeyCSLQUZGQVHHIBP-UHFFFAOYSA-N
XLogP6.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

(3,3-dimethyl-2-oxobutyl) (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198861
phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3929787
[2-(4-ethylphenyl)-2-oxoethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5135825
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3950622
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 92948856
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766
2-oxopropyl (4E)-4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 42970190
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 4298531
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 98419323
[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198854
[2-(methylamino)-2-oxoethyl] (2S)-4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7214952
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 4794754

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 5175008) is (3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is CC1CC(=Cc2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)C(C)(C)C)c2C1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is CSLQUZGQVHHIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-18-14-20(16-19-10-6-5-7-11-19)26-22(15-18)25(21-12-8-9-13-23(21)29-26)27(31)32-17-24(30)28(2,3)4/h5-13,16,18H,14-15,17H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 5175008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).