4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one

C23H16ClF3O2 — CID 166327958

IUPAC4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one
SMILESCC1CC(=O)c2c(OCc3cc(-c4cccc(F)c4F)ccc3F)ccc(Cl)c21
InChIInChI=1S/C23H16ClF3O2/c1-12-9-19(28)22-20(8-6-16(24)21(12)22)29-11-14-10-13(5-7-17(14)25)15-3-2-4-18(26)23(15)27/h2-8,10,12H,9,11H2,1H3
InChIKeyMGZWMAKXQUIELD-UHFFFAOYSA-N
MW416.83 g/mol
LogP6.69
Rot. Bonds4

About 4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one

4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one (PubChem CID 166327958) has the molecular formula C23H16ClF3O2 and a molecular weight of 416.83 g/mol. Its IUPAC name is 4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one
PubChem CID166327958
Molecular FormulaC23H16ClF3O2
Molecular Weight416.83 g/mol
Exact Mass416.08
IUPAC Name4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one
SMILESCC1CC(=O)c2c(OCc3cc(-c4cccc(F)c4F)ccc3F)ccc(Cl)c21
InChIInChI=1S/C23H16ClF3O2/c1-12-9-19(28)22-20(8-6-16(24)21(12)22)29-11-14-10-13(5-7-17(14)25)15-3-2-4-18(26)23(15)27/h2-8,10,12H,9,11H2,1H3
InChIKeyMGZWMAKXQUIELD-UHFFFAOYSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.83
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one (CID 166327958) is 4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one is CC1CC(=O)c2c(OCc3cc(-c4cccc(F)c4F)ccc3F)ccc(Cl)c21.
What is the InChIKey of 4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one?
The InChIKey is MGZWMAKXQUIELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3O2/c1-12-9-19(28)22-20(8-6-16(24)21(12)22)29-11-14-10-13(5-7-17(14)25)15-3-2-4-18(26)23(15)27/h2-8,10,12H,9,11H2,1H3.
What are the key properties of 4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one?
4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one has a molecular weight of 416.83 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 166327958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).