4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide

C22H25ClN2O2 — CID 121370129

IUPAC4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide
SMILESCC(C)(C)C1=CC(=C/N=N/C(=O)c2ccc(Cl)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C22H25ClN2O2/c1-21(2,3)17-11-14(12-18(19(17)26)22(4,5)6)13-24-25-20(27)15-7-9-16(23)10-8-15/h7-13H,1-6H3/b25-24+
InChIKeyLPPBZQNXBPVGDZ-OCOZRVBESA-N
MW384.91 g/mol
LogP6.34
Rot. Bonds2

About 4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide

4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide (PubChem CID 121370129) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide
PubChem CID121370129
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide
SMILESCC(C)(C)C1=CC(=C/N=N/C(=O)c2ccc(Cl)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C22H25ClN2O2/c1-21(2,3)17-11-14(12-18(19(17)26)22(4,5)6)13-24-25-20(27)15-7-9-16(23)10-8-15/h7-13H,1-6H3/b25-24+
InChIKeyLPPBZQNXBPVGDZ-OCOZRVBESA-N
XLogP6.34
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide?
The IUPAC name of 4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide (CID 121370129) is 4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide.
What is the SMILES notation for 4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide?
The canonical SMILES for 4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide is CC(C)(C)C1=CC(=C/N=N/C(=O)c2ccc(Cl)cc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide?
The InChIKey is LPPBZQNXBPVGDZ-OCOZRVBESA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-21(2,3)17-11-14(12-18(19(17)26)22(4,5)6)13-24-25-20(27)15-7-9-16(23)10-8-15/h7-13H,1-6H3/b25-24+.
What are the key properties of 4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide?
4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide has a molecular weight of 384.91 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide is sourced from PubChem (CID 121370129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).