(4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate

C24H25FO4 — CID 134191058

IUPAC(4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate
SMILESCCCCCc1cc2ccc(C(=O)Oc3ccc(CCC)cc3)c(F)c2c(=O)o1
InChIInChI=1S/C24H25FO4/c1-3-5-6-8-19-15-17-11-14-20(22(25)21(17)24(27)29-19)23(26)28-18-12-9-16(7-4-2)10-13-18/h9-15H,3-8H2,1-2H3
InChIKeyZESYDRROBZGSRP-UHFFFAOYSA-N
MW396.46 g/mol
LogP5.84
Rot. Bonds8

About (4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate

(4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate (PubChem CID 134191058) has the molecular formula C24H25FO4 and a molecular weight of 396.46 g/mol. Its IUPAC name is (4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate.

Molecular Properties

Compound Name(4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate
PubChem CID134191058
Molecular FormulaC24H25FO4
Molecular Weight396.46 g/mol
Exact Mass396.17
IUPAC Name(4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate
SMILESCCCCCc1cc2ccc(C(=O)Oc3ccc(CCC)cc3)c(F)c2c(=O)o1
InChIInChI=1S/C24H25FO4/c1-3-5-6-8-19-15-17-11-14-20(22(25)21(17)24(27)29-19)23(26)28-18-12-9-16(7-4-2)10-13-18/h9-15H,3-8H2,1-2H3
InChIKeyZESYDRROBZGSRP-UHFFFAOYSA-N
XLogP5.84
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate 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

3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one
CID 134190866
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one
CID 134191179
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606
8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one
CID 134191167

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate?
The IUPAC name of (4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate (CID 134191058) is (4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate.
What is the SMILES notation for (4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate?
The canonical SMILES for (4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate is CCCCCc1cc2ccc(C(=O)Oc3ccc(CCC)cc3)c(F)c2c(=O)o1.
What is the InChIKey of (4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate?
The InChIKey is ZESYDRROBZGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO4/c1-3-5-6-8-19-15-17-11-14-20(22(25)21(17)24(27)29-19)23(26)28-18-12-9-16(7-4-2)10-13-18/h9-15H,3-8H2,1-2H3.
What are the key properties of (4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate?
(4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate has a molecular weight of 396.46 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate is sourced from PubChem (CID 134191058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).