tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate

C26H30N2O2 — CID 177419701

IUPACtert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate
SMILESCCCCCCN1c2ccccc2C(=C(C#N)C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C26H30N2O2/c1-5-6-7-12-17-28-22-15-10-8-13-19(22)24(20-14-9-11-16-23(20)28)21(18-27)25(29)30-26(2,3)4/h8-11,13-16H,5-7,12,17H2,1-4H3
InChIKeyYUYWLFRFNBKZIB-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.39
Rot. Bonds6

About tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate

tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate (PubChem CID 177419701) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate
PubChem CID177419701
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Nametert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate
SMILESCCCCCCN1c2ccccc2C(=C(C#N)C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C26H30N2O2/c1-5-6-7-12-17-28-22-15-10-8-13-19(22)24(20-14-9-11-16-23(20)28)21(18-27)25(29)30-26(2,3)4/h8-11,13-16H,5-7,12,17H2,1-4H3
InChIKeyYUYWLFRFNBKZIB-UHFFFAOYSA-N
XLogP6.39
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-cyano-2-(2-oxo-1-pentylindol-3-ylidene)-N-phenylacetamide
CID 2414305
CID 11130541
CID 11130541
2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 3916382
(2Z)-2-cyano-N-(2-fluorophenyl)-2-(2-oxo-1-pentylindol-3-ylidene)acetamide
CID 2422429
tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 138963147
5-methyl-10-octadecylphenazine
CID 10813380
butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 5159635
ethane;10-hexylphenoxazine
CID 143421722
trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate
CID 142501700
tert-butyl 2-benzylidenedecanoate
CID 150110674
2-methylidene-1,3-dioctylbenzimidazole
CID 168986251
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile
CID 102387405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate?
The IUPAC name of tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate (CID 177419701) is tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate?
The canonical SMILES for tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate is CCCCCCN1c2ccccc2C(=C(C#N)C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate?
The InChIKey is YUYWLFRFNBKZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-5-6-7-12-17-28-22-15-10-8-13-19(22)24(20-14-9-11-16-23(20)28)21(18-27)25(29)30-26(2,3)4/h8-11,13-16H,5-7,12,17H2,1-4H3.
What are the key properties of tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate?
tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate has a molecular weight of 402.54 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate is sourced from PubChem (CID 177419701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).