2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one

C22H29NO — CID 22832079

IUPAC2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCN1C=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C22H29NO/c1-21(2,3)18-14-17(15-19(20(18)24)22(4,5)6)9-8-16-10-12-23(7)13-11-16/h8-15H,1-7H3
InChIKeyAZHPEQLPKNHDDI-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.34
Rot. Bonds1

About 2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 22832079) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID22832079
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCN1C=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C22H29NO/c1-21(2,3)18-14-17(15-19(20(18)24)22(4,5)6)9-8-16-10-12-23(7)13-11-16/h8-15H,1-7H3
InChIKeyAZHPEQLPKNHDDI-UHFFFAOYSA-N
XLogP5.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (CID 22832079) is 2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one is CN1C=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is AZHPEQLPKNHDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-21(2,3)18-14-17(15-19(20(18)24)22(4,5)6)9-8-16-10-12-23(7)13-11-16/h8-15H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 323.48 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 22832079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).