2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one

C23H29NO4 — CID 59944997

IUPAC2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=NC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(OC)C1=O
InChIInChI=1S/C23H29NO4/c1-22(2,3)16-9-14(10-17(20(16)25)23(4,5)6)13-24-15-11-18(27-7)21(26)19(12-15)28-8/h9-13H,1-8H3
InChIKeyKANFCYAMWDWLTC-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.48
Rot. Bonds3

About 2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 59944997) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID59944997
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=NC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(OC)C1=O
InChIInChI=1S/C23H29NO4/c1-22(2,3)16-9-14(10-17(20(16)25)23(4,5)6)13-24-15-11-18(27-7)21(26)19(12-15)28-8/h9-13H,1-8H3
InChIKeyKANFCYAMWDWLTC-UHFFFAOYSA-N
XLogP4.48
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-Ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 4083676
4-[(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 59944875
2-Tert-butyl-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-6-methylcyclohexa-2,5-dien-1-one
CID 59944929
2,6-Ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944993
4-[[(3,5-Dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 164164161

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one (CID 59944997) is 2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one is COC1=CC(=NC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(OC)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is KANFCYAMWDWLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-22(2,3)16-9-14(10-17(20(16)25)23(4,5)6)13-24-15-11-18(27-7)21(26)19(12-15)28-8/h9-13H,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 383.49 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59944997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).