[4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate

C36H42O6 — CID 69434762

IUPAC[4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate
SMILESCCCC(=O)Oc1cc(C(C)C)c(C2(c3cc(C)c(OC(=O)CCC)cc3C(C)C)OC(=O)c3ccccc32)cc1C
InChIInChI=1S/C36H42O6/c1-9-13-33(37)40-31-19-26(21(3)4)29(17-23(31)7)36(28-16-12-11-15-25(28)35(39)42-36)30-18-24(8)32(20-27(30)22(5)6)41-34(38)14-10-2/h11-12,15-22H,9-10,13-14H2,1-8H3
InChIKeyLCOPZOSJHXWVBH-UHFFFAOYSA-N
MW570.73 g/mol
LogP8.42
Rot. Bonds10

About [4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate

[4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate (PubChem CID 69434762) has the molecular formula C36H42O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is [4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate.

Molecular Properties

Compound Name[4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate
PubChem CID69434762
Molecular FormulaC36H42O6
Molecular Weight570.73 g/mol
Exact Mass570.30
IUPAC Name[4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate
SMILESCCCC(=O)Oc1cc(C(C)C)c(C2(c3cc(C)c(OC(=O)CCC)cc3C(C)C)OC(=O)c3ccccc32)cc1C
InChIInChI=1S/C36H42O6/c1-9-13-33(37)40-31-19-26(21(3)4)29(17-23(31)7)36(28-16-12-11-15-25(28)35(39)42-36)30-18-24(8)32(20-27(30)22(5)6)41-34(38)14-10-2/h11-12,15-22H,9-10,13-14H2,1-8H3
InChIKeyLCOPZOSJHXWVBH-UHFFFAOYSA-N
XLogP8.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate with MolForge

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Launch Full Analysis

Related Compounds

[5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate
CID 91008948
3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one
CID 175667606
3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 153394268
[4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate
CID 102284795
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
disodium;[4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] phosphate
CID 3394835
magnesium;sodium;[4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphate
CID 21118223
CID 131882217
CID 131882217
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
(3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione
CID 146682112
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate?
The IUPAC name of [4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate (CID 69434762) is [4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate.
What is the SMILES notation for [4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate?
The canonical SMILES for [4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate is CCCC(=O)Oc1cc(C(C)C)c(C2(c3cc(C)c(OC(=O)CCC)cc3C(C)C)OC(=O)c3ccccc32)cc1C.
What is the InChIKey of [4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate?
The InChIKey is LCOPZOSJHXWVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O6/c1-9-13-33(37)40-31-19-26(21(3)4)29(17-23(31)7)36(28-16-12-11-15-25(28)35(39)42-36)30-18-24(8)32(20-27(30)22(5)6)41-34(38)14-10-2/h11-12,15-22H,9-10,13-14H2,1-8H3.
What are the key properties of [4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate?
[4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate has a molecular weight of 570.73 g/mol, XLogP of 8.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate is sourced from PubChem (CID 69434762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).