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

C40H32N2O6S — CID 46494949

IUPAC[4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate
SMILESCCc1ccc(-c2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OC(=O)c5ccc(-c6ccc(CC)cn6)cc5)cc4)cc3)cc2)nc1
InChIInChI=1S/C40H32N2O6S/c1-3-27-5-23-37(41-25-27)29-7-11-31(12-8-29)39(43)47-33-15-19-35(20-16-33)49(45,46)36-21-17-34(18-22-36)48-40(44)32-13-9-30(10-14-32)38-24-6-28(4-2)26-42-38/h5-26H,3-4H2,1-2H3
InChIKeyMQPVBALGNCFNRL-UHFFFAOYSA-N
MW668.77 g/mol
LogP8.21
Rot. Bonds10

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

[4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate (PubChem CID 46494949) has the molecular formula C40H32N2O6S and a molecular weight of 668.77 g/mol. Its IUPAC name is [4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate
PubChem CID46494949
Molecular FormulaC40H32N2O6S
Molecular Weight668.77 g/mol
Exact Mass668.20
IUPAC Name[4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate
SMILESCCc1ccc(-c2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OC(=O)c5ccc(-c6ccc(CC)cn6)cc5)cc4)cc3)cc2)nc1
InChIInChI=1S/C40H32N2O6S/c1-3-27-5-23-37(41-25-27)29-7-11-31(12-8-29)39(43)47-33-15-19-35(20-16-33)49(45,46)36-21-17-34(18-22-36)48-40(44)32-13-9-30(10-14-32)38-24-6-28(4-2)26-42-38/h5-26H,3-4H2,1-2H3
InChIKeyMQPVBALGNCFNRL-UHFFFAOYSA-N
XLogP8.21
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 58.21
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-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate?
The IUPAC name of [4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate (CID 46494949) is [4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate.
What is the SMILES notation for [4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate?
The canonical SMILES for [4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate is CCc1ccc(-c2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OC(=O)c5ccc(-c6ccc(CC)cn6)cc5)cc4)cc3)cc2)nc1.
What is the InChIKey of [4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate?
The InChIKey is MQPVBALGNCFNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O6S/c1-3-27-5-23-37(41-25-27)29-7-11-31(12-8-29)39(43)47-33-15-19-35(20-16-33)49(45,46)36-21-17-34(18-22-36)48-40(44)32-13-9-30(10-14-32)38-24-6-28(4-2)26-42-38/h5-26H,3-4H2,1-2H3.
What are the key properties of [4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate?
[4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate has a molecular weight of 668.77 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(5-ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate is sourced from PubChem (CID 46494949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).