[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide

C71H99Cl4N5O8 — CID 158615690

IUPAC[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)CC(C)(COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.CCCCCCCCCCCCCCCC(=O)NC(C)(CO)CO
InChIInChI=1S/C51H58Cl4N4O5.C20H41NO3/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;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(24)21-20(2,17-22)18-23/h16-19,21-30H,3-15,20,31-35H2,1-2H3;22-23H,3-18H2,1-2H3,(H,21,24)
InChIKeyHXIZDYTUDXTQBY-UHFFFAOYSA-N
MW1292.41 g/mol
LogP18.88
Rot. Bonds43

About [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide

[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide (PubChem CID 158615690) has the molecular formula C71H99Cl4N5O8 and a molecular weight of 1292.41 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;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide.

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;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide
PubChem CID158615690
Molecular FormulaC71H99Cl4N5O8
Molecular Weight1292.41 g/mol
Exact Mass1289.62
IUPAC Name[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)CC(C)(COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.CCCCCCCCCCCCCCCC(=O)NC(C)(CO)CO
InChIInChI=1S/C51H58Cl4N4O5.C20H41NO3/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;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(24)21-20(2,17-22)18-23/h16-19,21-30H,3-15,20,31-35H2,1-2H3;22-23H,3-18H2,1-2H3,(H,21,24)
InChIKeyHXIZDYTUDXTQBY-UHFFFAOYSA-N
XLogP18.88
TPSA174.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.41
LogP ≤ 518.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide?
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;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide (CID 158615690) is [2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide.
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;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide?
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;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide is CCCCCCCCCCCCCCCC(=O)CC(C)(COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.CCCCCCCCCCCCCCCC(=O)NC(C)(CO)CO.
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;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide?
The InChIKey is HXIZDYTUDXTQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58Cl4N4O5.C20H41NO3/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;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(24)21-20(2,17-22)18-23/h16-19,21-30H,3-15,20,31-35H2,1-2H3;22-23H,3-18H2,1-2H3,(H,21,24).
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;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide?
[2-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxymethyl]-2-methyl-4-oxononadecyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide has a molecular weight of 1292.41 g/mol, XLogP of 18.88, 43 rotatable bonds, 3 hydrogen bond donors, and 12 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;N-(1,3-dihydroxy-2-methylpropan-2-yl)hexadecanamide is sourced from PubChem (CID 158615690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).