4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate

C25H22O9 — CID 173141194

IUPAC4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OC(C(=O)OC(C)=O)C(C)(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C25H22O9/c1-16(26)33-24(31)23(34-20(28)15-14-19(27)32-3)25(2,21(29)17-10-6-4-7-11-17)22(30)18-12-8-5-9-13-18/h4-15,23H,1-3H3
InChIKeyTWHUPQPBYRMEIY-UHFFFAOYSA-N
MW466.44 g/mol
LogP2.49
Rot. Bonds9

About 4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate

4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate (PubChem CID 173141194) has the molecular formula C25H22O9 and a molecular weight of 466.44 g/mol. Its IUPAC name is 4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate
PubChem CID173141194
Molecular FormulaC25H22O9
Molecular Weight466.44 g/mol
Exact Mass466.13
IUPAC Name4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OC(C(=O)OC(C)=O)C(C)(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C25H22O9/c1-16(26)33-24(31)23(34-20(28)15-14-19(27)32-3)25(2,21(29)17-10-6-4-7-11-17)22(30)18-12-8-5-9-13-18/h4-15,23H,1-3H3
InChIKeyTWHUPQPBYRMEIY-UHFFFAOYSA-N
XLogP2.49
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141247
methyl (E)-4,5-dioxo-5-phenylpent-2-enoate
CID 166068266
4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
CID 87706811
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
methyl (2Z)-5,5-diphenylpenta-2,4-dienoate
CID 92534378
CID 21057494
CID 21057494
1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate
CID 87706748
methyl (E,4Z)-4-phenyl-4-(phenylhydrazinylidene)but-2-enoate
CID 6076546
methyl (E)-3-phenylbut-2-enoate
CID 5354835
[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132538322
[(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate
CID 11630606
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate (CID 173141194) is 4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OC(C(=O)OC(C)=O)C(C)(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate?
The InChIKey is TWHUPQPBYRMEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O9/c1-16(26)33-24(31)23(34-20(28)15-14-19(27)32-3)25(2,21(29)17-10-6-4-7-11-17)22(30)18-12-8-5-9-13-18/h4-15,23H,1-3H3.
What are the key properties of 4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate?
4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate has a molecular weight of 466.44 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate is sourced from PubChem (CID 173141194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).