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

C23H17Cl2FN2O5 — CID 129068920

IUPAC[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2c1c(CO)nn2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F
InChIInChI=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)
InChIKeyDUSKHSBHOUYUFT-UHFFFAOYSA-N
MW491.30 g/mol
LogP5.66
Rot. Bonds7

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 CID129068920
Molecular FormulaC23H17Cl2FN2O5
Molecular Weight491.30 g/mol
Exact Mass490.05
IUPAC Name[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2c1c(CO)nn2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F
InChIInChI=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)
InChIKeyDUSKHSBHOUYUFT-UHFFFAOYSA-N
XLogP5.66
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.30
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).