acetyl 2-methyl-4,4,4-triphenylbut-2-enoate

C25H22O3 — CID 174813632

IUPACacetyl 2-methyl-4,4,4-triphenylbut-2-enoate
SMILESCC(=O)OC(=O)C(C)=CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22O3/c1-19(24(27)28-20(2)26)18-25(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,1-2H3
InChIKeyMRIUWLIWZRVIJX-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.06
Rot. Bonds5

About acetyl 2-methyl-4,4,4-triphenylbut-2-enoate

acetyl 2-methyl-4,4,4-triphenylbut-2-enoate (PubChem CID 174813632) has the molecular formula C25H22O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is acetyl 2-methyl-4,4,4-triphenylbut-2-enoate.

Molecular Properties

Compound Nameacetyl 2-methyl-4,4,4-triphenylbut-2-enoate
PubChem CID174813632
Molecular FormulaC25H22O3
Molecular Weight370.45 g/mol
Exact Mass370.16
IUPAC Nameacetyl 2-methyl-4,4,4-triphenylbut-2-enoate
SMILESCC(=O)OC(=O)C(C)=CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22O3/c1-19(24(27)28-20(2)26)18-25(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,1-2H3
InChIKeyMRIUWLIWZRVIJX-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate
CID 174508646
(E)-2-methyl-4-(6-methyl-2-pyridinyl)-4,4-diphenylbut-2-enoic acid
CID 139662593
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
CID 162308474
CID 162308474
3-amino-3-phenylpentane-2,4-dione
CID 70119036
phenoxycarbonyl 2-methylbut-2-enoate
CID 175490227
[(1E,3E)-3-acetyloxy-1,4-diphenylbuta-1,3-dien-2-yl] acetate
CID 102523704
benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate
CID 174740181
[(1Z)-1-phenylbuta-1,3-dienyl] acetate
CID 141420834
acetyl 2-methyl-4-oxopent-2-enoate
CID 175251426
tritylphosphanyl acetate
CID 67894050

Frequently Asked Questions

What is the IUPAC name of acetyl 2-methyl-4,4,4-triphenylbut-2-enoate?
The IUPAC name of acetyl 2-methyl-4,4,4-triphenylbut-2-enoate (CID 174813632) is acetyl 2-methyl-4,4,4-triphenylbut-2-enoate.
What is the SMILES notation for acetyl 2-methyl-4,4,4-triphenylbut-2-enoate?
The canonical SMILES for acetyl 2-methyl-4,4,4-triphenylbut-2-enoate is CC(=O)OC(=O)C(C)=CC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of acetyl 2-methyl-4,4,4-triphenylbut-2-enoate?
The InChIKey is MRIUWLIWZRVIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3/c1-19(24(27)28-20(2)26)18-25(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,1-2H3.
What are the key properties of acetyl 2-methyl-4,4,4-triphenylbut-2-enoate?
acetyl 2-methyl-4,4,4-triphenylbut-2-enoate has a molecular weight of 370.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-methyl-4,4,4-triphenylbut-2-enoate is sourced from PubChem (CID 174813632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).