[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate

C16H15NO4 — CID 6396906

IUPAC[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C2/C=CC(=O)C(C)=C2C)cc1
InChIInChI=1S/C16H15NO4/c1-10-11(2)15(18)9-8-14(10)17-21-16(19)12-4-6-13(20-3)7-5-12/h4-9H,1-3H3/b17-14-
InChIKeyPATZPVAWFRRVGT-VKAVYKQESA-N
MW285.30 g/mol
LogP2.68
Rot. Bonds3

About [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate

[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate (PubChem CID 6396906) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate.

Molecular Properties

Compound Name[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
PubChem CID6396906
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C2/C=CC(=O)C(C)=C2C)cc1
InChIInChI=1S/C16H15NO4/c1-10-11(2)15(18)9-8-14(10)17-21-16(19)12-4-6-13(20-3)7-5-12/h4-9H,1-3H3/b17-14-
InChIKeyPATZPVAWFRRVGT-VKAVYKQESA-N
XLogP2.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.68
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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 885443
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
CID 5396574
[(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate
CID 6002866
[(E)-[amino(methoxy)methylidene]amino] 4-methoxybenzoate
CID 10353566
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate
CID 5229486
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-ylidene)amino] 4-methoxybenzoate
CID 1485376
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
CID 5349115

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
The IUPAC name of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate (CID 6396906) is [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate.
What is the SMILES notation for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
The canonical SMILES for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate is COc1ccc(C(=O)O/N=C2/C=CC(=O)C(C)=C2C)cc1.
What is the InChIKey of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
The InChIKey is PATZPVAWFRRVGT-VKAVYKQESA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-11(2)15(18)9-8-14(10)17-21-16(19)12-4-6-13(20-3)7-5-12/h4-9H,1-3H3/b17-14-.
What are the key properties of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate has a molecular weight of 285.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate is sourced from PubChem (CID 6396906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).