[9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate

C25H24N2O2 — CID 87872247

IUPAC[9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate
SMILESCCCCC(CC)CC(=O)Oc1cccc2c1-c1ccccc1C2=C(C#N)C#N
InChIInChI=1S/C25H24N2O2/c1-3-5-9-17(4-2)14-23(28)29-22-13-8-12-21-24(18(15-26)16-27)19-10-6-7-11-20(19)25(21)22/h6-8,10-13,17H,3-5,9,14H2,1-2H3
InChIKeyKWXWTIDELVDOJQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP6.03
Rot. Bonds7

About [9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate

[9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate (PubChem CID 87872247) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is [9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate.

Molecular Properties

Compound Name[9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate
PubChem CID87872247
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name[9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate
SMILESCCCCC(CC)CC(=O)Oc1cccc2c1-c1ccccc1C2=C(C#N)C#N
InChIInChI=1S/C25H24N2O2/c1-3-5-9-17(4-2)14-23(28)29-22-13-8-12-21-24(18(15-26)16-27)19-10-6-7-11-20(19)25(21)22/h6-8,10-13,17H,3-5,9,14H2,1-2H3
InChIKeyKWXWTIDELVDOJQ-UHFFFAOYSA-N
XLogP6.03
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate 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

phenyl 3-ethylpentadecanoate
CID 70007424
[2-(3-ethylpentanoyloxy)phenyl] octanoate
CID 90024392
[2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
CID 161462948
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921
3-ethylheptaneperoxoic acid
CID 54542102
2-ethylhexyl (2Z)-2-cyano-2-indeno[2,1-b]pyridin-9-ylideneacetate
CID 153378187
[2-(2-ethylhexoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 146469755
(2-pentanoyloxyphenyl) 9-ethylundecanoate
CID 90024393
(4-methylsulfonylphenyl) 3-ethylheptanoate
CID 89339145
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005

Frequently Asked Questions

What is the IUPAC name of [9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate?
The IUPAC name of [9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate (CID 87872247) is [9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate.
What is the SMILES notation for [9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate?
The canonical SMILES for [9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate is CCCCC(CC)CC(=O)Oc1cccc2c1-c1ccccc1C2=C(C#N)C#N.
What is the InChIKey of [9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate?
The InChIKey is KWXWTIDELVDOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-3-5-9-17(4-2)14-23(28)29-22-13-8-12-21-24(18(15-26)16-27)19-10-6-7-11-20(19)25(21)22/h6-8,10-13,17H,3-5,9,14H2,1-2H3.
What are the key properties of [9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate?
[9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate has a molecular weight of 384.48 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate is sourced from PubChem (CID 87872247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).