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

C33H30N2O2 — CID 4311009

IUPAC(4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)c1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C33H30N2O2/c1-33(2,3)26-17-15-22(16-18-26)19-25-7-6-9-28-30(27-8-4-5-10-29(27)35-31(25)28)32(36)37-21-24-13-11-23(20-34)12-14-24/h4-5,8,10-19H,6-7,9,21H2,1-3H3
InChIKeyCFAOVDDPZFIVIK-UHFFFAOYSA-N
MW486.62 g/mol
LogP7.64
Rot. Bonds4

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

(4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 4311009) has the molecular formula C33H30N2O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID4311009
Molecular FormulaC33H30N2O2
Molecular Weight486.62 g/mol
Exact Mass486.23
IUPAC Name(4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)c1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C33H30N2O2/c1-33(2,3)26-17-15-22(16-18-26)19-25-7-6-9-28-30(27-8-4-5-10-29(27)35-31(25)28)32(36)37-21-24-13-11-23(20-34)12-14-24/h4-5,8,10-19H,6-7,9,21H2,1-3H3
InChIKeyCFAOVDDPZFIVIK-UHFFFAOYSA-N
XLogP7.64
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3393320
phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4988283
(2-oxo-2-piperidin-1-ylethyl) 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5133664
(4-nitrophenyl)methyl 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3504635
(2-oxo-2-pyrrolidin-1-ylethyl) (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6522887
cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6143330
(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7855219
(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3994071
[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
cyanomethyl (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6535732
cyanomethyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6529918
[2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3880463

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 4311009) is (4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is CC(C)(C)c1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is CFAOVDDPZFIVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O2/c1-33(2,3)26-17-15-22(16-18-26)19-25-7-6-9-28-30(27-8-4-5-10-29(27)35-31(25)28)32(36)37-21-24-13-11-23(20-34)12-14-24/h4-5,8,10-19H,6-7,9,21H2,1-3H3.
What are the key properties of (4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
(4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 4311009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).