[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate

C58H78O7 — CID 159121070

IUPAC[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
SMILESC=CC(=O)Oc1c(Cc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1C(C)(C)C.CC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1C1C(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc21
InChIInChI=1S/C32H44O4.C26H34O3/c1-20(33)35-25-14-12-21(31(8,9)18-29(2,3)4)16-23(25)27-24-17-22(13-15-26(24)36-28(27)34)32(10,11)19-30(5,6)7;1-10-22(27)29-24-19(12-17(3)14-21(24)26(7,8)9)15-18-11-16(2)13-20(23(18)28)25(4,5)6/h12-17,27H,18-19H2,1-11H3;10-14,28H,1,15H2,2-9H3
InChIKeyKFRXRHMCQBWLAE-UHFFFAOYSA-N
MW887.25 g/mol
LogP14.38
Rot. Bonds10

About [2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate

[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate (PubChem CID 159121070) has the molecular formula C58H78O7 and a molecular weight of 887.25 g/mol. Its IUPAC name is [2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
PubChem CID159121070
Molecular FormulaC58H78O7
Molecular Weight887.25 g/mol
Exact Mass886.57
IUPAC Name[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
SMILESC=CC(=O)Oc1c(Cc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1C(C)(C)C.CC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1C1C(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc21
InChIInChI=1S/C32H44O4.C26H34O3/c1-20(33)35-25-14-12-21(31(8,9)18-29(2,3)4)16-23(25)27-24-17-22(13-15-26(24)36-28(27)34)32(10,11)19-30(5,6)7;1-10-22(27)29-24-19(12-17(3)14-21(24)26(7,8)9)15-18-11-16(2)13-20(23(18)28)25(4,5)6/h12-17,27H,18-19H2,1-11H3;10-14,28H,1,15H2,2-9H3
InChIKeyKFRXRHMCQBWLAE-UHFFFAOYSA-N
XLogP14.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.25
LogP ≤ 514.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate?
The IUPAC name of [2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate (CID 159121070) is [2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate.
What is the SMILES notation for [2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate?
The canonical SMILES for [2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate is C=CC(=O)Oc1c(Cc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1C(C)(C)C.CC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1C1C(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc21.
What is the InChIKey of [2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate?
The InChIKey is KFRXRHMCQBWLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O4.C26H34O3/c1-20(33)35-25-14-12-21(31(8,9)18-29(2,3)4)16-23(25)27-24-17-22(13-15-26(24)36-28(27)34)32(10,11)19-30(5,6)7;1-10-22(27)29-24-19(12-17(3)14-21(24)26(7,8)9)15-18-11-16(2)13-20(23(18)28)25(4,5)6/h12-17,27H,18-19H2,1-11H3;10-14,28H,1,15H2,2-9H3.
What are the key properties of [2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate?
[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate has a molecular weight of 887.25 g/mol, XLogP of 14.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate is sourced from PubChem (CID 159121070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).