[4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate

C42H36N2O6S — CID 171983650

IUPAC[4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OC(=O)c5ccc(-c6ccc(CCC)cn6)cc5)cc4)cc3)cc2)nc1
InChIInChI=1S/C42H36N2O6S/c1-3-5-29-7-25-39(43-27-29)31-9-13-33(14-10-31)41(45)49-35-17-21-37(22-18-35)51(47,48)38-23-19-36(20-24-38)50-42(46)34-15-11-32(12-16-34)40-26-8-30(6-4-2)28-44-40/h7-28H,3-6H2,1-2H3
InChIKeyGJSZUCUNQAJCLT-UHFFFAOYSA-N
MW696.83 g/mol
LogP8.99
Rot. Bonds12

About [4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate

[4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate (PubChem CID 171983650) has the molecular formula C42H36N2O6S and a molecular weight of 696.83 g/mol. Its IUPAC name is [4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate
PubChem CID171983650
Molecular FormulaC42H36N2O6S
Molecular Weight696.83 g/mol
Exact Mass696.23
IUPAC Name[4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OC(=O)c5ccc(-c6ccc(CCC)cn6)cc5)cc4)cc3)cc2)nc1
InChIInChI=1S/C42H36N2O6S/c1-3-5-29-7-25-39(43-27-29)31-9-13-33(14-10-31)41(45)49-35-17-21-37(22-18-35)51(47,48)38-23-19-36(20-24-38)50-42(46)34-15-11-32(12-16-34)40-26-8-30(6-4-2)28-44-40/h7-28H,3-6H2,1-2H3
InChIKeyGJSZUCUNQAJCLT-UHFFFAOYSA-N
XLogP8.99
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.83
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate?
The IUPAC name of [4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate (CID 171983650) is [4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate.
What is the SMILES notation for [4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate?
The canonical SMILES for [4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate is CCCc1ccc(-c2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OC(=O)c5ccc(-c6ccc(CCC)cn6)cc5)cc4)cc3)cc2)nc1.
What is the InChIKey of [4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate?
The InChIKey is GJSZUCUNQAJCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O6S/c1-3-5-29-7-25-39(43-27-29)31-9-13-33(14-10-31)41(45)49-35-17-21-37(22-18-35)51(47,48)38-23-19-36(20-24-38)50-42(46)34-15-11-32(12-16-34)40-26-8-30(6-4-2)28-44-40/h7-28H,3-6H2,1-2H3.
What are the key properties of [4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate?
[4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate has a molecular weight of 696.83 g/mol, XLogP of 8.99, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(5-propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate is sourced from PubChem (CID 171983650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).