[4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate

C47H53NO4 — CID 3094932

IUPAC[4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(-c3cccc(-c4ccc(OC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)n3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C47H53NO4/c1-44(2,3)34-24-32(25-35(28-34)45(4,5)6)42(49)51-38-20-16-30(17-21-38)40-14-13-15-41(48-40)31-18-22-39(23-19-31)52-43(50)33-26-36(46(7,8)9)29-37(27-33)47(10,11)12/h13-29H,1-12H3
InChIKeyUNYAZEKDMNSLAL-UHFFFAOYSA-N
MW695.94 g/mol
LogP12.04
Rot. Bonds6

About [4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate

[4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate (PubChem CID 3094932) has the molecular formula C47H53NO4 and a molecular weight of 695.94 g/mol. Its IUPAC name is [4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate
PubChem CID3094932
Molecular FormulaC47H53NO4
Molecular Weight695.94 g/mol
Exact Mass695.40
IUPAC Name[4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(-c3cccc(-c4ccc(OC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)n3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C47H53NO4/c1-44(2,3)34-24-32(25-35(28-34)45(4,5)6)42(49)51-38-20-16-30(17-21-38)40-14-13-15-41(48-40)31-18-22-39(23-19-31)52-43(50)33-26-36(46(7,8)9)29-37(27-33)47(10,11)12/h13-29H,1-12H3
InChIKeyUNYAZEKDMNSLAL-UHFFFAOYSA-N
XLogP12.04
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.94
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate?
The IUPAC name of [4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate (CID 3094932) is [4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate.
What is the SMILES notation for [4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate?
The canonical SMILES for [4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(C(=O)Oc2ccc(-c3cccc(-c4ccc(OC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)n3)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of [4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate?
The InChIKey is UNYAZEKDMNSLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53NO4/c1-44(2,3)34-24-32(25-35(28-34)45(4,5)6)42(49)51-38-20-16-30(17-21-38)40-14-13-15-41(48-40)31-18-22-39(23-19-31)52-43(50)33-26-36(46(7,8)9)29-37(27-33)47(10,11)12/h13-29H,1-12H3.
What are the key properties of [4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate?
[4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate has a molecular weight of 695.94 g/mol, XLogP of 12.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate is sourced from PubChem (CID 3094932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).