ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate

C23H24O6 — CID 54081147

IUPACethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1ccccc1OCc1ccccc1C)C(=O)COC(C)=O
InChIInChI=1S/C23H24O6/c1-4-27-23(26)20(21(25)15-28-17(3)24)13-18-10-7-8-12-22(18)29-14-19-11-6-5-9-16(19)2/h5-13H,4,14-15H2,1-3H3
InChIKeyMNEXZWFHBGIRJA-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.65
Rot. Bonds9

About ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate

ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate (PubChem CID 54081147) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
PubChem CID54081147
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Nameethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1ccccc1OCc1ccccc1C)C(=O)COC(C)=O
InChIInChI=1S/C23H24O6/c1-4-27-23(26)20(21(25)15-28-17(3)24)13-18-10-7-8-12-22(18)29-14-19-11-6-5-9-16(19)2/h5-13H,4,14-15H2,1-3H3
InChIKeyMNEXZWFHBGIRJA-UHFFFAOYSA-N
XLogP3.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
CID 54266487
(E)-4-[2-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 82184699
2-[(2-methylphenyl)methoxy]benzamide
CID 7642222
ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
CID 70607821
ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate
CID 54475293
ethane;(2-methylphenyl)methyl acetate
CID 143177732
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
ethyl (E)-2-methyl-3-(2-prop-2-enoxyphenyl)prop-2-enoate
CID 15292046
2-[(2E)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110338657
2-(benzenesulfonyl)-3-[2-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043607
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207
[(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate
CID 142273800

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate (CID 54081147) is ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate is CCOC(=O)C(=Cc1ccccc1OCc1ccccc1C)C(=O)COC(C)=O.
What is the InChIKey of ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate?
The InChIKey is MNEXZWFHBGIRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-4-27-23(26)20(21(25)15-28-17(3)24)13-18-10-7-8-12-22(18)29-14-19-11-6-5-9-16(19)2/h5-13H,4,14-15H2,1-3H3.
What are the key properties of ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate?
ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate has a molecular weight of 396.44 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 54081147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).