3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one

C26H30F2O3 — CID 134190924

IUPAC3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one
SMILESCCCCCCCCOc1ccc2cc(-c3ccc(CCC)c(F)c3F)oc(=O)c2c1
InChIInChI=1S/C26H30F2O3/c1-3-5-6-7-8-9-15-30-20-13-11-19-16-23(31-26(29)22(19)17-20)21-14-12-18(10-4-2)24(27)25(21)28/h11-14,16-17H,3-10,15H2,1-2H3
InChIKeyJEKBQXSIGNCNIE-UHFFFAOYSA-N
MW428.52 g/mol
LogP7.43
Rot. Bonds11

About 3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one

3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one (PubChem CID 134190924) has the molecular formula C26H30F2O3 and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one.

Molecular Properties

Compound Name3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one
PubChem CID134190924
Molecular FormulaC26H30F2O3
Molecular Weight428.52 g/mol
Exact Mass428.22
IUPAC Name3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one
SMILESCCCCCCCCOc1ccc2cc(-c3ccc(CCC)c(F)c3F)oc(=O)c2c1
InChIInChI=1S/C26H30F2O3/c1-3-5-6-7-8-9-15-30-20-13-11-19-16-23(31-26(29)22(19)17-20)21-14-12-18(10-4-2)24(27)25(21)28/h11-14,16-17H,3-10,15H2,1-2H3
InChIKeyJEKBQXSIGNCNIE-UHFFFAOYSA-N
XLogP7.43
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-butoxy-3-(4-heptylphenyl)isochromen-1-one
CID 134190942
2-(2,3-difluoro-4-octylphenyl)-6-octoxynaphthalene
CID 54385992
3-amino-7-butoxyisochromen-1-one
CID 70216125
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
3-but-3-enyl-7-pentoxyisochromen-1-one
CID 134190663
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139870962
1-(2,3-difluoro-4-propylphenyl)-4-ethyl-2,3-difluorobenzene
CID 123581052
4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139873631
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
1-fluoro-2-heptoxy-7-octoxyphenanthrene
CID 21267320

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one?
The IUPAC name of 3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one (CID 134190924) is 3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one.
What is the SMILES notation for 3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one?
The canonical SMILES for 3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one is CCCCCCCCOc1ccc2cc(-c3ccc(CCC)c(F)c3F)oc(=O)c2c1.
What is the InChIKey of 3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one?
The InChIKey is JEKBQXSIGNCNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2O3/c1-3-5-6-7-8-9-15-30-20-13-11-19-16-23(31-26(29)22(19)17-20)21-14-12-18(10-4-2)24(27)25(21)28/h11-14,16-17H,3-10,15H2,1-2H3.
What are the key properties of 3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one?
3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one has a molecular weight of 428.52 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one is sourced from PubChem (CID 134190924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).