[2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C21H18O3 — CID 7779040

IUPAC[2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C21H18O3/c1-2-3-4-9-21(23)24-14-20(22)17-11-10-16-12-15-7-5-6-8-18(15)19(16)13-17/h2-11,13H,12,14H2,1H3/b3-2+,9-4+
InChIKeyCSNMPDABKWWCGU-DSXPNFDZSA-N
MW318.37 g/mol
LogP4.12
Rot. Bonds5

About [2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 7779040) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID7779040
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name[2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C21H18O3/c1-2-3-4-9-21(23)24-14-20(22)17-11-10-16-12-15-7-5-6-8-18(15)19(16)13-17/h2-11,13H,12,14H2,1H3/b3-2+,9-4+
InChIKeyCSNMPDABKWWCGU-DSXPNFDZSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 7779040) is [2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2.
What is the InChIKey of [2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is CSNMPDABKWWCGU-DSXPNFDZSA-N. The full InChI is InChI=1S/C21H18O3/c1-2-3-4-9-21(23)24-14-20(22)17-11-10-16-12-15-7-5-6-8-18(15)19(16)13-17/h2-11,13H,12,14H2,1H3/b3-2+,9-4+.
What are the key properties of [2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 318.37 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 7779040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).