[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate

C22H27NO3 — CID 2906045

IUPAC[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1
InChIInChI=1S/C22H27NO3/c1-14-8-10-15(11-9-14)20(25)26-23-16-12-17(21(2,3)4)19(24)18(13-16)22(5,6)7/h8-13H,1-7H3
InChIKeyNQBFSPGFPCVAAI-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.04
Rot. Bonds2

About [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate

[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate (PubChem CID 2906045) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
PubChem CID2906045
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1
InChIInChI=1S/C22H27NO3/c1-14-8-10-15(11-9-14)20(25)26-23-16-12-17(21(2,3)4)19(24)18(13-16)22(5,6)7/h8-13H,1-7H3
InChIKeyNQBFSPGFPCVAAI-UHFFFAOYSA-N
XLogP5.04
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 6393624
[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 885443
[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate
CID 5120579
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate
CID 5244981
methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
CID 164672982
[(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate
CID 23246702
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate
CID 6379866
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
iodo 4-methylbenzoate;methanamine
CID 142260547
(cyclododecylideneamino) 4-tert-butylbenzoate
CID 5211704
[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 5209471

Frequently Asked Questions

What is the IUPAC name of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
The IUPAC name of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate (CID 2906045) is [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate.
What is the SMILES notation for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
The canonical SMILES for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate is Cc1ccc(C(=O)ON=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1.
What is the InChIKey of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
The InChIKey is NQBFSPGFPCVAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-14-8-10-15(11-9-14)20(25)26-23-16-12-17(21(2,3)4)19(24)18(13-16)22(5,6)7/h8-13H,1-7H3.
What are the key properties of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate has a molecular weight of 353.46 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate is sourced from PubChem (CID 2906045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).