[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate

C51H58Cl4N4O5 — CID 147041238

IUPAC[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)CC(C)(COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C51H58Cl4N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-40(60)31-51(2,34-63-49(61)47-41-21-16-18-23-45(41)58(56-47)32-36-25-27-38(52)29-43(36)54)35-64-50(62)48-42-22-17-19-24-46(42)59(57-48)33-37-26-28-39(53)30-44(37)55/h16-19,21-30H,3-15,20,31-35H2,1-2H3
InChIKeyAZMKJZWBMMASJV-UHFFFAOYSA-N
MW948.86 g/mol
LogP14.56
Rot. Bonds26

About [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate

[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate (PubChem CID 147041238) has the molecular formula C51H58Cl4N4O5 and a molecular weight of 948.86 g/mol. Its IUPAC name is [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
PubChem CID147041238
Molecular FormulaC51H58Cl4N4O5
Molecular Weight948.86 g/mol
Exact Mass946.32
IUPAC Name[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)CC(C)(COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C51H58Cl4N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-40(60)31-51(2,34-63-49(61)47-41-21-16-18-23-45(41)58(56-47)32-36-25-27-38(52)29-43(36)54)35-64-50(62)48-42-22-17-19-24-46(42)59(57-48)33-37-26-28-39(53)30-44(37)55/h16-19,21-30H,3-15,20,31-35H2,1-2H3
InChIKeyAZMKJZWBMMASJV-UHFFFAOYSA-N
XLogP14.56
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.86
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?
The IUPAC name of [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate (CID 147041238) is [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate.
What is the SMILES notation for [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?
The canonical SMILES for [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate is CCCCCCCCCCCCCCCC(=O)CC(C)(COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?
The InChIKey is AZMKJZWBMMASJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58Cl4N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-40(60)31-51(2,34-63-49(61)47-41-21-16-18-23-45(41)58(56-47)32-36-25-27-38(52)29-43(36)54)35-64-50(62)48-42-22-17-19-24-46(42)59(57-48)33-37-26-28-39(53)30-44(37)55/h16-19,21-30H,3-15,20,31-35H2,1-2H3.
What are the key properties of [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?
[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate has a molecular weight of 948.86 g/mol, XLogP of 14.56, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate is sourced from PubChem (CID 147041238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).