2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one

C21H25Cl2NO3 — CID 11742274

IUPAC2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1(N=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C21H25Cl2NO3/c1-19(2,3)13-10-21(27-7,11-14(17(13)25)20(4,5)6)24-12-8-15(22)18(26)16(23)9-12/h8-11H,1-7H3
InChIKeyMUKNDRWGCDXNSO-UHFFFAOYSA-N
MW410.34 g/mol
LogP5.13
Rot. Bonds2

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

2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one (PubChem CID 11742274) has the molecular formula C21H25Cl2NO3 and a molecular weight of 410.34 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one
PubChem CID11742274
Molecular FormulaC21H25Cl2NO3
Molecular Weight410.34 g/mol
Exact Mass409.12
IUPAC Name2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1(N=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C21H25Cl2NO3/c1-19(2,3)13-10-21(27-7,11-14(17(13)25)20(4,5)6)24-12-8-15(22)18(26)16(23)9-12/h8-11H,1-7H3
InChIKeyMUKNDRWGCDXNSO-UHFFFAOYSA-N
XLogP5.13
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one (CID 11742274) is 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one is COC1(N=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is MUKNDRWGCDXNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO3/c1-19(2,3)13-10-21(27-7,11-14(17(13)25)20(4,5)6)24-12-8-15(22)18(26)16(23)9-12/h8-11H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 410.34 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11742274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).