7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole

C21H16ClFN2O2 — CID 59272967

IUPAC7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole
SMILESCOc1ccc(Cl)c2c1cnn2-c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C21H16ClFN2O2/c1-26-19-10-8-17(22)21-16(19)12-24-25(21)15-7-9-20(18(23)11-15)27-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyNSGCUOIWVHTEEM-UHFFFAOYSA-N
MW382.82 g/mol
LogP5.41
Rot. Bonds5

About 7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole

7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole (PubChem CID 59272967) has the molecular formula C21H16ClFN2O2 and a molecular weight of 382.82 g/mol. Its IUPAC name is 7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole.

Molecular Properties

Compound Name7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole
PubChem CID59272967
Molecular FormulaC21H16ClFN2O2
Molecular Weight382.82 g/mol
Exact Mass382.09
IUPAC Name7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole
SMILESCOc1ccc(Cl)c2c1cnn2-c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C21H16ClFN2O2/c1-26-19-10-8-17(22)21-16(19)12-24-25(21)15-7-9-20(18(23)11-15)27-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyNSGCUOIWVHTEEM-UHFFFAOYSA-N
XLogP5.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.82
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole?
The IUPAC name of 7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole (CID 59272967) is 7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole.
What is the SMILES notation for 7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole?
The canonical SMILES for 7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole is COc1ccc(Cl)c2c1cnn2-c1ccc(OCc2ccccc2)c(F)c1.
What is the InChIKey of 7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole?
The InChIKey is NSGCUOIWVHTEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2/c1-26-19-10-8-17(22)21-16(19)12-24-25(21)15-7-9-20(18(23)11-15)27-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3.
What are the key properties of 7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole?
7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole has a molecular weight of 382.82 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(3-fluoro-4-phenylmethoxyphenyl)-4-methoxyindazole is sourced from PubChem (CID 59272967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).