[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate

C18H19NO4 — CID 5396574

IUPAC[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C2\C=C(C)C(=O)C=C2C(C)C)cc1
InChIInChI=1S/C18H19NO4/c1-11(2)15-10-17(20)12(3)9-16(15)19-23-18(21)13-5-7-14(22-4)8-6-13/h5-11H,1-4H3/b19-16+
InChIKeyUJFKBWSUSXGCLC-KNTRCKAVSA-N
MW313.35 g/mol
LogP3.32
Rot. Bonds4

About [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate

[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate (PubChem CID 5396574) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate.

Molecular Properties

Compound Name[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
PubChem CID5396574
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C2\C=C(C)C(=O)C=C2C(C)C)cc1
InChIInChI=1S/C18H19NO4/c1-11(2)15-10-17(20)12(3)9-16(15)19-23-18(21)13-5-7-14(22-4)8-6-13/h5-11H,1-4H3/b19-16+
InChIKeyUJFKBWSUSXGCLC-KNTRCKAVSA-N
XLogP3.32
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.32
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'}

Analyze [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate
CID 6125794
[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate
CID 6527509
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
CID 6396906
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate
CID 6379866
[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
CID 5373137
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
[(E)-[amino(methoxy)methylidene]amino] 4-methoxybenzoate
CID 10353566
[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 885443
(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
CID 23240007
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
[(Z)-3-methylbut-1-enyl] 4-methoxybenzoate
CID 135086590
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198

Frequently Asked Questions

What is the IUPAC name of [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
The IUPAC name of [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate (CID 5396574) is [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate.
What is the SMILES notation for [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
The canonical SMILES for [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate is COc1ccc(C(=O)O/N=C2\C=C(C)C(=O)C=C2C(C)C)cc1.
What is the InChIKey of [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
The InChIKey is UJFKBWSUSXGCLC-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11(2)15-10-17(20)12(3)9-16(15)19-23-18(21)13-5-7-14(22-4)8-6-13/h5-11H,1-4H3/b19-16+.
What are the key properties of [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate?
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate has a molecular weight of 313.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate is sourced from PubChem (CID 5396574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).