phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C30H25NO3 — CID 3929787

IUPACphenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC1CC(=Cc2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)c3ccccc3)c2C1
InChIInChI=1S/C30H25NO3/c1-20-16-23(18-21-10-4-2-5-11-21)29-25(17-20)28(24-14-8-9-15-26(24)31-29)30(33)34-19-27(32)22-12-6-3-7-13-22/h2-15,18,20H,16-17,19H2,1H3
InChIKeyOQYXYZYGLGWERQ-UHFFFAOYSA-N
MW447.53 g/mol
LogP6.40
Rot. Bonds5

About phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3929787) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Namephenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID3929787
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Namephenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC1CC(=Cc2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)c3ccccc3)c2C1
InChIInChI=1S/C30H25NO3/c1-20-16-23(18-21-10-4-2-5-11-21)29-25(17-20)28(24-14-8-9-15-26(24)31-29)30(33)34-19-27(32)22-12-6-3-7-13-22/h2-15,18,20H,16-17,19H2,1H3
InChIKeyOQYXYZYGLGWERQ-UHFFFAOYSA-N
XLogP6.40
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5135825
(3,3-dimethyl-2-oxobutyl) (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198861
(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5175008
[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-[[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-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
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5178308
phenacyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2490463

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 3929787) is phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is CC1CC(=Cc2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)c3ccccc3)c2C1.
What is the InChIKey of phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is OQYXYZYGLGWERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO3/c1-20-16-23(18-21-10-4-2-5-11-21)29-25(17-20)28(24-14-8-9-15-26(24)31-29)30(33)34-19-27(32)22-12-6-3-7-13-22/h2-15,18,20H,16-17,19H2,1H3.
What are the key properties of phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3929787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).