8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one

C29H37FO2 — CID 134190857

IUPAC8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one
SMILESCCCCCCCCCCCc1ccc(CCc2ccc3cc(C)oc(=O)c3c2F)cc1
InChIInChI=1S/C29H37FO2/c1-3-4-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)17-18-25-19-20-26-21-22(2)32-29(31)27(26)28(25)30/h13-16,19-21H,3-12,17-18H2,1-2H3
InChIKeyGDJSSYSKBPBTHQ-UHFFFAOYSA-N
MW436.61 g/mol
LogP8.10
Rot. Bonds13

About 8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one

8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one (PubChem CID 134190857) has the molecular formula C29H37FO2 and a molecular weight of 436.61 g/mol. Its IUPAC name is 8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one.

Molecular Properties

Compound Name8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one
PubChem CID134190857
Molecular FormulaC29H37FO2
Molecular Weight436.61 g/mol
Exact Mass436.28
IUPAC Name8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one
SMILESCCCCCCCCCCCc1ccc(CCc2ccc3cc(C)oc(=O)c3c2F)cc1
InChIInChI=1S/C29H37FO2/c1-3-4-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)17-18-25-19-20-26-21-22(2)32-29(31)27(26)28(25)30/h13-16,19-21H,3-12,17-18H2,1-2H3
InChIKeyGDJSSYSKBPBTHQ-UHFFFAOYSA-N
XLogP8.10
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one
CID 134190866
7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one
CID 134190875
8-fluoro-3-methyl-7-nonoxyisochromen-1-one
CID 134190444
8-fluoro-7-hexoxy-3-methylisochromen-1-one
CID 134190406
8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one
CID 134191179
8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one
CID 134190841
1,2,8-trifluoro-3-(4-pentylphenyl)-7-propylnaphthalene
CID 139864133
3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one
CID 134190858
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
1,2,8-trifluoro-7-pentyl-3-(4-propylphenyl)naphthalene
CID 139861938
8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one
CID 134191064
1,2,8,9-tetrafluoro-3-[2-(4-pentylphenyl)ethyl]-7-[2-(4-propylphenyl)ethyl]dibenzofuran
CID 140909243

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one?
The IUPAC name of 8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one (CID 134190857) is 8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one.
What is the SMILES notation for 8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one?
The canonical SMILES for 8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one is CCCCCCCCCCCc1ccc(CCc2ccc3cc(C)oc(=O)c3c2F)cc1.
What is the InChIKey of 8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one?
The InChIKey is GDJSSYSKBPBTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FO2/c1-3-4-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)17-18-25-19-20-26-21-22(2)32-29(31)27(26)28(25)30/h13-16,19-21H,3-12,17-18H2,1-2H3.
What are the key properties of 8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one?
8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one has a molecular weight of 436.61 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one is sourced from PubChem (CID 134190857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).