methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate

C31H36O4 — CID 10116253

IUPACmethyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate
SMILESCOC(=O)C(Oc1c(C)c(C)c2c(c1C)C(c1ccc(C(C)C)cc1)C(C)(C)O2)c1ccccc1
InChIInChI=1S/C31H36O4/c1-18(2)22-14-16-23(17-15-22)26-25-21(5)27(19(3)20(4)28(25)35-31(26,6)7)34-29(30(32)33-8)24-12-10-9-11-13-24/h9-18,26,29H,1-8H3
InChIKeyBHYSSGBULCXUDN-UHFFFAOYSA-N
MW472.63 g/mol
LogP7.33
Rot. Bonds6

About methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate

methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate (PubChem CID 10116253) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate
PubChem CID10116253
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Namemethyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate
SMILESCOC(=O)C(Oc1c(C)c(C)c2c(c1C)C(c1ccc(C(C)C)cc1)C(C)(C)O2)c1ccccc1
InChIInChI=1S/C31H36O4/c1-18(2)22-14-16-23(17-15-22)26-25-21(5)27(19(3)20(4)28(25)35-31(26,6)7)34-29(30(32)33-8)24-12-10-9-11-13-24/h9-18,26,29H,1-8H3
InChIKeyBHYSSGBULCXUDN-UHFFFAOYSA-N
XLogP7.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate?
The IUPAC name of methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate (CID 10116253) is methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate is COC(=O)C(Oc1c(C)c(C)c2c(c1C)C(c1ccc(C(C)C)cc1)C(C)(C)O2)c1ccccc1.
What is the InChIKey of methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate?
The InChIKey is BHYSSGBULCXUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4/c1-18(2)22-14-16-23(17-15-22)26-25-21(5)27(19(3)20(4)28(25)35-31(26,6)7)34-29(30(32)33-8)24-12-10-9-11-13-24/h9-18,26,29H,1-8H3.
What are the key properties of methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate?
methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate has a molecular weight of 472.63 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 10116253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).