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

C22H16Cl2N2O4 — CID 129069068

IUPAC[1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2c1cnn2Cc1cc(Cl)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H16Cl2N2O4/c23-16-8-9-20(29-13-14-4-1-2-5-18(14)24)15(10-16)12-26-19-6-3-7-21(30-22(27)28)17(19)11-25-26/h1-11H,12-13H2,(H,27,28)
InChIKeyFRVUBGVBEYGHIL-UHFFFAOYSA-N
MW443.29 g/mol
LogP6.03
Rot. Bonds6

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

[1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate (PubChem CID 129069068) has the molecular formula C22H16Cl2N2O4 and a molecular weight of 443.29 g/mol. Its IUPAC name is [1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate
PubChem CID129069068
Molecular FormulaC22H16Cl2N2O4
Molecular Weight443.29 g/mol
Exact Mass442.05
IUPAC Name[1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2c1cnn2Cc1cc(Cl)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H16Cl2N2O4/c23-16-8-9-20(29-13-14-4-1-2-5-18(14)24)15(10-16)12-26-19-6-3-7-21(30-22(27)28)17(19)11-25-26/h1-11H,12-13H2,(H,27,28)
InChIKeyFRVUBGVBEYGHIL-UHFFFAOYSA-N
XLogP6.03
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.29
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazole-4-carboxylate
CID 129068855
1-[[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]methyl]indazole-4-carboxylic acid
CID 89444227
sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate
CID 129068738
[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(hydroxymethyl)indazol-4-yl] hydrogen carbonate
CID 129068920
[1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
CID 69142055
[1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate
CID 129068993
[1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate
CID 129068943
[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate
CID 129068889
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 4721823
2-[2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155290
1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide
CID 163723525
2-[2-[(5-chloro-2-ethenylphenyl)methoxy]phenyl]acetic acid
CID 121347497

Frequently Asked Questions

What is the IUPAC name of [1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate (CID 129069068) is [1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate is O=C(O)Oc1cccc2c1cnn2Cc1cc(Cl)ccc1OCc1ccccc1Cl.
What is the InChIKey of [1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate?
The InChIKey is FRVUBGVBEYGHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4/c23-16-8-9-20(29-13-14-4-1-2-5-18(14)24)15(10-16)12-26-19-6-3-7-21(30-22(27)28)17(19)11-25-26/h1-11H,12-13H2,(H,27,28).
What are the key properties of [1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate?
[1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate has a molecular weight of 443.29 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 129069068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).