7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one

C24H25F3O2 — CID 134190875

IUPAC7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one
SMILESCCCCCc1ccc(CCc2ccc3cc(CC)oc(=O)c3c2F)c(F)c1F
InChIInChI=1S/C24H25F3O2/c1-3-5-6-7-15-8-10-17(23(27)22(15)26)11-9-16-12-13-18-14-19(4-2)29-24(28)20(18)21(16)25/h8,10,12-14H,3-7,9,11H2,1-2H3
InChIKeyMCGRBWRSKQPCEU-UHFFFAOYSA-N
MW402.46 g/mol
LogP6.29
Rot. Bonds8

About 7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one

7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one (PubChem CID 134190875) has the molecular formula C24H25F3O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one.

Molecular Properties

Compound Name7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one
PubChem CID134190875
Molecular FormulaC24H25F3O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one
SMILESCCCCCc1ccc(CCc2ccc3cc(CC)oc(=O)c3c2F)c(F)c1F
InChIInChI=1S/C24H25F3O2/c1-3-5-6-7-15-8-10-17(23(27)22(15)26)11-9-16-12-13-18-14-19(4-2)29-24(28)20(18)21(16)25/h8,10,12-14H,3-7,9,11H2,1-2H3
InChIKeyMCGRBWRSKQPCEU-UHFFFAOYSA-N
XLogP6.29
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.29
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
3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one
CID 134190858
8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one
CID 134190841
8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one
CID 134190857
3-ethyl-8-fluoro-7-octoxyisochromen-1-one
CID 134190431
3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
CID 134190402
7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one
CID 134191026
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
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one?
The IUPAC name of 7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one (CID 134190875) is 7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one.
What is the SMILES notation for 7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one?
The canonical SMILES for 7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one is CCCCCc1ccc(CCc2ccc3cc(CC)oc(=O)c3c2F)c(F)c1F.
What is the InChIKey of 7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one?
The InChIKey is MCGRBWRSKQPCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O2/c1-3-5-6-7-15-8-10-17(23(27)22(15)26)11-9-16-12-13-18-14-19(4-2)29-24(28)20(18)21(16)25/h8,10,12-14H,3-7,9,11H2,1-2H3.
What are the key properties of 7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one?
7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one has a molecular weight of 402.46 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one is sourced from PubChem (CID 134190875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).