methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate

C30H34O3 — CID 132937099

IUPACmethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate
SMILESCOC(=O)C(=C(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H34O3/c1-29(2,3)23-18-22(19-24(27(23)31)30(4,5)6)26(28(32)33-7)25(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-19,31H,1-7H3
InChIKeyAZWFDBHJFDCBCE-UHFFFAOYSA-N
MW442.60 g/mol
LogP7.12
Rot. Bonds4

About methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate

methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate (PubChem CID 132937099) has the molecular formula C30H34O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate
PubChem CID132937099
Molecular FormulaC30H34O3
Molecular Weight442.60 g/mol
Exact Mass442.25
IUPAC Namemethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate
SMILESCOC(=O)C(=C(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H34O3/c1-29(2,3)23-18-22(19-24(27(23)31)30(4,5)6)26(28(32)33-7)25(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-19,31H,1-7H3
InChIKeyAZWFDBHJFDCBCE-UHFFFAOYSA-N
XLogP7.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide
CID 139795276
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 139632954
3,5-ditert-butyl-4-hydroxy-N-(1-phenylpropylideneamino)benzamide
CID 139795293
N-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzamide;N-(2,6-dihydroxyphenyl)benzamide
CID 158026912
4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
4-(benzenesulfonyl)-2,6-ditert-butylphenol
CID 18352046
4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol
CID 135598899
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate?
The IUPAC name of methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate (CID 132937099) is methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate.
What is the SMILES notation for methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate?
The canonical SMILES for methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate is COC(=O)C(=C(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate?
The InChIKey is AZWFDBHJFDCBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O3/c1-29(2,3)23-18-22(19-24(27(23)31)30(4,5)6)26(28(32)33-7)25(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-19,31H,1-7H3.
What are the key properties of methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate?
methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate has a molecular weight of 442.60 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate is sourced from PubChem (CID 132937099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).