8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one

C21H23FO2 — CID 58383107

IUPAC8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one
SMILESCCCCCc1ccc(C2Cc3ccc(C)c(F)c3OC2=O)cc1
InChIInChI=1S/C21H23FO2/c1-3-4-5-6-15-8-11-16(12-9-15)18-13-17-10-7-14(2)19(22)20(17)24-21(18)23/h7-12,18H,3-6,13H2,1-2H3
InChIKeySJDWNHNONFYKRI-UHFFFAOYSA-N
MW326.41 g/mol
LogP5.11
Rot. Bonds5

About 8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one

8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one (PubChem CID 58383107) has the molecular formula C21H23FO2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one
PubChem CID58383107
Molecular FormulaC21H23FO2
Molecular Weight326.41 g/mol
Exact Mass326.17
IUPAC Name8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one
SMILESCCCCCc1ccc(C2Cc3ccc(C)c(F)c3OC2=O)cc1
InChIInChI=1S/C21H23FO2/c1-3-4-5-6-15-8-11-16(12-9-15)18-13-17-10-7-14(2)19(22)20(17)24-21(18)23/h7-12,18H,3-6,13H2,1-2H3
InChIKeySJDWNHNONFYKRI-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
CID 23041298
trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 70371296
5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one
CID 23041252
2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 23041434
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 23041099
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371365
3-(4-butylphenyl)-5-phenyloxolan-2-one
CID 67810185
7,8-difluoro-2-(4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848195
3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one
CID 19786116
1-methyl-4-octylbenzene
CID 11052746
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852272

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of 8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one (CID 58383107) is 8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for 8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for 8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one is CCCCCc1ccc(C2Cc3ccc(C)c(F)c3OC2=O)cc1.
What is the InChIKey of 8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one?
The InChIKey is SJDWNHNONFYKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO2/c1-3-4-5-6-15-8-11-16(12-9-15)18-13-17-10-7-14(2)19(22)20(17)24-21(18)23/h7-12,18H,3-6,13H2,1-2H3.
What are the key properties of 8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one?
8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 326.41 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 58383107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).