[(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate

C19H19NO6 — CID 136717262

IUPAC[(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate
SMILESCOC(=O)C(=C/OC(=O)c1ccc(C)cc1)/N=C/C1=C(O)CCCC1=O
InChIInChI=1S/C19H19NO6/c1-12-6-8-13(9-7-12)18(23)26-11-15(19(24)25-2)20-10-14-16(21)4-3-5-17(14)22/h6-11,21H,3-5H2,1-2H3/b15-11-,20-10+
InChIKeyABABAZUNHJTYNK-CCBJZQLASA-N
MW357.36 g/mol
LogP2.80
Rot. Bonds5

About [(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate

[(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate (PubChem CID 136717262) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is [(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate
PubChem CID136717262
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate
SMILESCOC(=O)C(=C/OC(=O)c1ccc(C)cc1)/N=C/C1=C(O)CCCC1=O
InChIInChI=1S/C19H19NO6/c1-12-6-8-13(9-7-12)18(23)26-11-15(19(24)25-2)20-10-14-16(21)4-3-5-17(14)22/h6-11,21H,3-5H2,1-2H3/b15-11-,20-10+
InChIKeyABABAZUNHJTYNK-CCBJZQLASA-N
XLogP2.80
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate with MolForge

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Related Compounds

tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721297
hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721324
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl (E)-3-methoxy-2-(4-methylphenyl)prop-2-enoate
CID 11074540
3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one
CID 135519854
methyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 130130051
dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate
CID 102211491
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 169322882
3-(4-methylbenzoyl)cyclohexane-1,2-dione
CID 104539655
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate?
The IUPAC name of [(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate (CID 136717262) is [(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate.
What is the SMILES notation for [(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate?
The canonical SMILES for [(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate is COC(=O)C(=C/OC(=O)c1ccc(C)cc1)/N=C/C1=C(O)CCCC1=O.
What is the InChIKey of [(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate?
The InChIKey is ABABAZUNHJTYNK-CCBJZQLASA-N. The full InChI is InChI=1S/C19H19NO6/c1-12-6-8-13(9-7-12)18(23)26-11-15(19(24)25-2)20-10-14-16(21)4-3-5-17(14)22/h6-11,21H,3-5H2,1-2H3/b15-11-,20-10+.
What are the key properties of [(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate?
[(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate has a molecular weight of 357.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate is sourced from PubChem (CID 136717262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).