2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one

C22H22ClFN2O2 — CID 129013598

IUPAC2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one
SMILESCCC(C(=O)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H22ClFN2O2/c1-2-17(18-8-7-16(24)12-19(18)23)22(27)14-6-9-20-15(11-14)13-25-26(20)21-5-3-4-10-28-21/h6-9,11-13,17,21H,2-5,10H2,1H3
InChIKeySADCQPSXCWJIDW-UHFFFAOYSA-N
MW400.88 g/mol
LogP5.90
Rot. Bonds5

About 2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one

2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one (PubChem CID 129013598) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one
PubChem CID129013598
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one
SMILESCCC(C(=O)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H22ClFN2O2/c1-2-17(18-8-7-16(24)12-19(18)23)22(27)14-6-9-20-15(11-14)13-25-26(20)21-5-3-4-10-28-21/h6-9,11-13,17,21H,2-5,10H2,1H3
InChIKeySADCQPSXCWJIDW-UHFFFAOYSA-N
XLogP5.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one (CID 129013598) is 2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one is CCC(C(=O)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one?
The InChIKey is SADCQPSXCWJIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-2-17(18-8-7-16(24)12-19(18)23)22(27)14-6-9-20-15(11-14)13-25-26(20)21-5-3-4-10-28-21/h6-9,11-13,17,21H,2-5,10H2,1H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one?
2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one has a molecular weight of 400.88 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one is sourced from PubChem (CID 129013598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).