[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate

C23H17Cl2FN2O5 — CID 129068920

About [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate

[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate (PubChem CID 129068920) has the molecular formula C23H17Cl2FN2O5 and a molecular weight of 491.30 g/mol. Its IUPAC name is [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate
• PubChem CID: 129068920
• Molecular Formula: C23H17Cl2FN2O5
• Molecular Weight: 491.30 g/mol
• Exact Mass: 490.05
• IUPAC Name: [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1cccc2c1c(CO)nn2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F
• InChI: InChI=1S/C23H17Cl2FN2O5/c24-15-6-7-20(32-12-13-4-5-16(25)9-17(13)26)14(8-15)10-28-19-2-1-3-21(33-23(30)31)22(19)18(11-29)27-28/h1-9,29H,10-12H2,(H,30,31)
• InChIKey: DUSKHSBHOUYUFT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 93.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.30
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate?

The IUPAC name of [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate (CID 129068920) is [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate.

What is the SMILES notation for [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate?

The canonical SMILES for [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate is O=C(O)Oc1cccc2c1c(CO)nn2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F.

What is the InChIKey of [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate?

The InChIKey is DUSKHSBHOUYUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN2O5/c24-15-6-7-20(32-12-13-4-5-16(25)9-17(13)26)14(8-15)10-28-19-2-1-3-21(33-23(30)31)22(19)18(11-29)27-28/h1-9,29H,10-12H2,(H,30,31).

What are the key properties of [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate?

[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate has a molecular weight of 491.30 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 129068920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).