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

C27H26N2O2 — CID 3393320

IUPACcyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)c1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCC#N)cc1
InChIInChI=1S/C27H26N2O2/c1-27(2,3)20-13-11-18(12-14-20)17-19-7-6-9-22-24(26(30)31-16-15-28)21-8-4-5-10-23(21)29-25(19)22/h4-5,8,10-14,17H,6-7,9,16H2,1-3H3
InChIKeyNFWIEUJPXVHUGQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.09
Rot. Bonds3

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

cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3393320) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Namecyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID3393320
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Namecyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)c1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCC#N)cc1
InChIInChI=1S/C27H26N2O2/c1-27(2,3)20-13-11-18(12-14-20)17-19-7-6-9-22-24(26(30)31-16-15-28)21-8-4-5-10-23(21)29-25(19)22/h4-5,8,10-14,17H,6-7,9,16H2,1-3H3
InChIKeyNFWIEUJPXVHUGQ-UHFFFAOYSA-N
XLogP6.09
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6143330
(4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4311009
phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4988283
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-piperidin-1-ylethyl) 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5133664
cyanomethyl (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7454716
(2-oxo-2-pyrrolidin-1-ylethyl) (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6522887
cyanomethyl 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4008249
[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 2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5040439
cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8661944

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 3393320) is cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is CC(C)(C)c1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)OCC#N)cc1.
What is the InChIKey of cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is NFWIEUJPXVHUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-27(2,3)20-13-11-18(12-14-20)17-19-7-6-9-22-24(26(30)31-16-15-28)21-8-4-5-10-23(21)29-25(19)22/h4-5,8,10-14,17H,6-7,9,16H2,1-3H3.
What are the key properties of cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3393320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).