phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C33H31NO3 — CID 4988283

IUPACphenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)c1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H31NO3/c1-33(2,3)25-18-16-22(17-19-25)20-24-12-9-14-27-30(26-13-7-8-15-28(26)34-31(24)27)32(36)37-21-29(35)23-10-5-4-6-11-23/h4-8,10-11,13,15-20H,9,12,14,21H2,1-3H3
InChIKeyVJVBVQZTMVCYOA-UHFFFAOYSA-N
MW489.62 g/mol
LogP7.45
Rot. Bonds5

About phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 4988283) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Namephenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID4988283
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Namephenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)c1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H31NO3/c1-33(2,3)25-18-16-22(17-19-25)20-24-12-9-14-27-30(26-13-7-8-15-28(26)34-31(24)27)32(36)37-21-29(35)23-10-5-4-6-11-23/h4-8,10-11,13,15-20H,9,12,14,21H2,1-3H3
InChIKeyVJVBVQZTMVCYOA-UHFFFAOYSA-N
XLogP7.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5133664
cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3393320
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6520448
[2-oxo-2-(4-phenylphenyl)ethyl] (4E)-4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 135580258
(2-oxo-2-pyrrolidin-1-ylethyl) (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6522887
(4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4311009
[2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3880463
[2-(ethylamino)-2-oxoethyl] (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6213329
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6536423
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4652895
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4554981
phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3929787

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 4988283) is phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is CC(C)(C)c1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCC(=O)c2ccccc2)cc1.
What is the InChIKey of phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is VJVBVQZTMVCYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3/c1-33(2,3)25-18-16-22(17-19-25)20-24-12-9-14-27-30(26-13-7-8-15-28(26)34-31(24)27)32(36)37-21-29(35)23-10-5-4-6-11-23/h4-8,10-11,13,15-20H,9,12,14,21H2,1-3H3.
What are the key properties of phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 4988283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).