[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate

C18H19NO3 — CID 6125794

IUPAC[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate
SMILESCC1=C/C(=N\OC(=O)c2cccc(C)c2)C(C(C)C)=CC1=O
InChIInChI=1S/C18H19NO3/c1-11(2)15-10-17(20)13(4)9-16(15)19-22-18(21)14-7-5-6-12(3)8-14/h5-11H,1-4H3/b19-16+
InChIKeyVSIXJXUXHGFQBK-KNTRCKAVSA-N
MW297.35 g/mol
LogP3.62
Rot. Bonds3

About [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate

[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate (PubChem CID 6125794) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate.

Molecular Properties

Compound Name[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate
PubChem CID6125794
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate
SMILESCC1=C/C(=N\OC(=O)c2cccc(C)c2)C(C(C)C)=CC1=O
InChIInChI=1S/C18H19NO3/c1-11(2)15-10-17(20)13(4)9-16(15)19-22-18(21)14-7-5-6-12(3)8-14/h5-11H,1-4H3/b19-16+
InChIKeyVSIXJXUXHGFQBK-KNTRCKAVSA-N
XLogP3.62
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.62
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)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
CID 5396574
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 5396563
[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate
CID 174596845
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate
CID 5244985
(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid
CID 87481243
3-methylbenzamide;2-methylpropane
CID 160767336
2-methyl-3-(3-methylphenyl)-3-oxopropanamide
CID 121217094
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
[(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate
CID 11869983
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
CID 87155978

Frequently Asked Questions

What is the IUPAC name of [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate?
The IUPAC name of [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate (CID 6125794) is [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate.
What is the SMILES notation for [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate?
The canonical SMILES for [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate is CC1=C/C(=N\OC(=O)c2cccc(C)c2)C(C(C)C)=CC1=O.
What is the InChIKey of [(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate?
The InChIKey is VSIXJXUXHGFQBK-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11(2)15-10-17(20)13(4)9-16(15)19-22-18(21)14-7-5-6-12(3)8-14/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] 3-methylbenzoate?
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate has a molecular weight of 297.35 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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] 3-methylbenzoate is sourced from PubChem (CID 6125794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).