7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one

C21H19F3O3 — CID 134191072

IUPAC7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one
SMILESCCCc1cc2ccc(COc3ccc(CC)c(F)c3F)c(F)c2c(=O)o1
InChIInChI=1S/C21H19F3O3/c1-3-5-15-10-13-6-7-14(18(22)17(13)21(25)27-15)11-26-16-9-8-12(4-2)19(23)20(16)24/h6-10H,3-5,11H2,1-2H3
InChIKeyAXNMWWQBDYXSSY-UHFFFAOYSA-N
MW376.37 g/mol
LogP5.30
Rot. Bonds6

About 7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one

7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one (PubChem CID 134191072) has the molecular formula C21H19F3O3 and a molecular weight of 376.37 g/mol. Its IUPAC name is 7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one.

Molecular Properties

Compound Name7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one
PubChem CID134191072
Molecular FormulaC21H19F3O3
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one
SMILESCCCc1cc2ccc(COc3ccc(CC)c(F)c3F)c(F)c2c(=O)o1
InChIInChI=1S/C21H19F3O3/c1-3-5-15-10-13-6-7-14(18(22)17(13)21(25)27-15)11-26-16-9-8-12(4-2)19(23)20(16)24/h6-10H,3-5,11H2,1-2H3
InChIKeyAXNMWWQBDYXSSY-UHFFFAOYSA-N
XLogP5.30
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-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

8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one
CID 134190929
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
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one
CID 134190875
3-ethyl-8-fluoro-7-octoxyisochromen-1-one
CID 134190431
3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
CID 134190402

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one?
The IUPAC name of 7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one (CID 134191072) is 7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one.
What is the SMILES notation for 7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one?
The canonical SMILES for 7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one is CCCc1cc2ccc(COc3ccc(CC)c(F)c3F)c(F)c2c(=O)o1.
What is the InChIKey of 7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one?
The InChIKey is AXNMWWQBDYXSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O3/c1-3-5-15-10-13-6-7-14(18(22)17(13)21(25)27-15)11-26-16-9-8-12(4-2)19(23)20(16)24/h6-10H,3-5,11H2,1-2H3.
What are the key properties of 7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one?
7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one has a molecular weight of 376.37 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one is sourced from PubChem (CID 134191072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).