3-pentyl-8-(4-propylphenyl)chromen-2-one

C23H26O2 — CID 91339794

IUPAC3-pentyl-8-(4-propylphenyl)chromen-2-one
SMILESCCCCCc1cc2cccc(-c3ccc(CCC)cc3)c2oc1=O
InChIInChI=1S/C23H26O2/c1-3-5-6-9-20-16-19-10-7-11-21(22(19)25-23(20)24)18-14-12-17(8-4-2)13-15-18/h7,10-16H,3-6,8-9H2,1-2H3
InChIKeyCWKBDNJAYKQJSU-UHFFFAOYSA-N
MW334.46 g/mol
LogP6.15
Rot. Bonds7

About 3-pentyl-8-(4-propylphenyl)chromen-2-one

3-pentyl-8-(4-propylphenyl)chromen-2-one (PubChem CID 91339794) has the molecular formula C23H26O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-pentyl-8-(4-propylphenyl)chromen-2-one.

Molecular Properties

Compound Name3-pentyl-8-(4-propylphenyl)chromen-2-one
PubChem CID91339794
Molecular FormulaC23H26O2
Molecular Weight334.46 g/mol
Exact Mass334.19
IUPAC Name3-pentyl-8-(4-propylphenyl)chromen-2-one
SMILESCCCCCc1cc2cccc(-c3ccc(CCC)cc3)c2oc1=O
InChIInChI=1S/C23H26O2/c1-3-5-6-9-20-16-19-10-7-11-21(22(19)25-23(20)24)18-14-12-17(8-4-2)13-15-18/h7,10-16H,3-6,8-9H2,1-2H3
InChIKeyCWKBDNJAYKQJSU-UHFFFAOYSA-N
XLogP6.15
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-pentyl-8-(4-propylphenyl)chromen-2-one 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-methylchromen-2-one
CID 162411292
4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one
CID 140702854
4-pentyl-7-phenyl-1,3-benzodioxol-2-one
CID 140702855
1,2,8-trifluoro-7-pentyl-3-(4-propylphenyl)naphthalene
CID 139861938
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
3-(4-pentylphenyl)benzene-1,2-diol
CID 70366115
4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one
CID 141230103
4-fluoro-8-(4-hexylphenyl)-3-nonylbenzo[c]chromen-6-one
CID 141229950
4-fluoro-3-heptyl-8-(4-hexylphenyl)benzo[c]chromen-6-one
CID 141230138
3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one
CID 141229931
3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione
CID 122183423
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-8-(4-propylphenyl)chromen-2-one?
The IUPAC name of 3-pentyl-8-(4-propylphenyl)chromen-2-one (CID 91339794) is 3-pentyl-8-(4-propylphenyl)chromen-2-one.
What is the SMILES notation for 3-pentyl-8-(4-propylphenyl)chromen-2-one?
The canonical SMILES for 3-pentyl-8-(4-propylphenyl)chromen-2-one is CCCCCc1cc2cccc(-c3ccc(CCC)cc3)c2oc1=O.
What is the InChIKey of 3-pentyl-8-(4-propylphenyl)chromen-2-one?
The InChIKey is CWKBDNJAYKQJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O2/c1-3-5-6-9-20-16-19-10-7-11-21(22(19)25-23(20)24)18-14-12-17(8-4-2)13-15-18/h7,10-16H,3-6,8-9H2,1-2H3.
What are the key properties of 3-pentyl-8-(4-propylphenyl)chromen-2-one?
3-pentyl-8-(4-propylphenyl)chromen-2-one has a molecular weight of 334.46 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-8-(4-propylphenyl)chromen-2-one is sourced from PubChem (CID 91339794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).