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

C18H21NO — CID 22832080

IUPAC(4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCN1C=CC(=C/C=C2\C=CC(=O)C(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C18H21NO/c1-18(2,3)16-13-15(7-8-17(16)20)6-5-14-9-11-19(4)12-10-14/h5-13H,1-4H3/b15-6+
InChIKeyPNRLDHBQABKNSE-GIDUJCDVSA-N
MW267.37 g/mol
LogP3.92
Rot. Bonds1

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

(4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 22832080) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID22832080
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCN1C=CC(=C/C=C2\C=CC(=O)C(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C18H21NO/c1-18(2,3)16-13-15(7-8-17(16)20)6-5-14-9-11-19(4)12-10-14/h5-13H,1-4H3/b15-6+
InChIKeyPNRLDHBQABKNSE-GIDUJCDVSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (CID 22832080) is (4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one is CN1C=CC(=C/C=C2\C=CC(=O)C(C(C)(C)C)=C2)C=C1.
What is the InChIKey of (4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is PNRLDHBQABKNSE-GIDUJCDVSA-N. The full InChI is InChI=1S/C18H21NO/c1-18(2,3)16-13-15(7-8-17(16)20)6-5-14-9-11-19(4)12-10-14/h5-13H,1-4H3/b15-6+.
What are the key properties of (4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
(4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 267.37 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-tert-butyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 22832080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).