5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole

C20H19ClFIN2O2 — CID 135298197

IUPAC5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole
SMILESCC(Oc1ccc2c(c1)c(I)nn2C1CCCCO1)c1ccc(F)cc1Cl
InChIInChI=1S/C20H19ClFIN2O2/c1-12(15-7-5-13(22)10-17(15)21)27-14-6-8-18-16(11-14)20(23)24-25(18)19-4-2-3-9-26-19/h5-8,10-12,19H,2-4,9H2,1H3
InChIKeyGJJFQXWTTRZBFF-UHFFFAOYSA-N
MW500.74 g/mol
LogP6.27
Rot. Bonds4

About 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole

5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole (PubChem CID 135298197) has the molecular formula C20H19ClFIN2O2 and a molecular weight of 500.74 g/mol. Its IUPAC name is 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole
PubChem CID135298197
Molecular FormulaC20H19ClFIN2O2
Molecular Weight500.74 g/mol
Exact Mass500.02
IUPAC Name5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole
SMILESCC(Oc1ccc2c(c1)c(I)nn2C1CCCCO1)c1ccc(F)cc1Cl
InChIInChI=1S/C20H19ClFIN2O2/c1-12(15-7-5-13(22)10-17(15)21)27-14-6-8-18-16(11-14)20(23)24-25(18)19-4-2-3-9-26-19/h5-8,10-12,19H,2-4,9H2,1H3
InChIKeyGJJFQXWTTRZBFF-UHFFFAOYSA-N
XLogP6.27
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole?
The IUPAC name of 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole (CID 135298197) is 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole is CC(Oc1ccc2c(c1)c(I)nn2C1CCCCO1)c1ccc(F)cc1Cl.
What is the InChIKey of 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole?
The InChIKey is GJJFQXWTTRZBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFIN2O2/c1-12(15-7-5-13(22)10-17(15)21)27-14-6-8-18-16(11-14)20(23)24-25(18)19-4-2-3-9-26-19/h5-8,10-12,19H,2-4,9H2,1H3.
What are the key properties of 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole?
5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole has a molecular weight of 500.74 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole is sourced from PubChem (CID 135298197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).