tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate

C27H28O2 — CID 174508646

IUPACtert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate
SMILESCC(=CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H28O2/c1-21(25(28)29-26(2,3)4)20-27(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-20H,1-4H3
InChIKeyNIZPPEXLUMZAHP-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.31
Rot. Bonds5

About tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate

tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate (PubChem CID 174508646) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate
PubChem CID174508646
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Nametert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate
SMILESCC(=CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H28O2/c1-21(25(28)29-26(2,3)4)20-27(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-20H,1-4H3
InChIKeyNIZPPEXLUMZAHP-UHFFFAOYSA-N
XLogP6.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetyl 2-methyl-4,4,4-triphenylbut-2-enoate
CID 174813632
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
tert-butyl 3-methyl-2-oxo-3-phenylbutanoate
CID 158932795
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969
(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
pyridine;trityl 2-methyl-4-oxobut-2-enoate
CID 174729109
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate?
The IUPAC name of tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate (CID 174508646) is tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate.
What is the SMILES notation for tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate?
The canonical SMILES for tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate is CC(=CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate?
The InChIKey is NIZPPEXLUMZAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O2/c1-21(25(28)29-26(2,3)4)20-27(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-20H,1-4H3.
What are the key properties of tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate?
tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate has a molecular weight of 384.52 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate is sourced from PubChem (CID 174508646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).