[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate

C41H44O8 — CID 102067968

IUPAC[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)(C)c2cc(C(C)(C)c3ccc(OC(C)=O)c(C(C)(C)c4ccc(OC(C)=O)cc4)c3)ccc2OC(C)=O)cc1
InChIInChI=1S/C41H44O8/c1-25(42)46-33-17-11-29(12-18-33)40(7,8)35-23-31(15-21-37(35)48-27(3)44)39(5,6)32-16-22-38(49-28(4)45)36(24-32)41(9,10)30-13-19-34(20-14-30)47-26(2)43/h11-24H,1-10H3
InChIKeyMBOLFQSITONMED-UHFFFAOYSA-N
MW664.79 g/mol
LogP8.37
Rot. Bonds10

About [4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate

[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate (PubChem CID 102067968) has the molecular formula C41H44O8 and a molecular weight of 664.79 g/mol. Its IUPAC name is [4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
PubChem CID102067968
Molecular FormulaC41H44O8
Molecular Weight664.79 g/mol
Exact Mass664.30
IUPAC Name[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)(C)c2cc(C(C)(C)c3ccc(OC(C)=O)c(C(C)(C)c4ccc(OC(C)=O)cc4)c3)ccc2OC(C)=O)cc1
InChIInChI=1S/C41H44O8/c1-25(42)46-33-17-11-29(12-18-33)40(7,8)35-23-31(15-21-37(35)48-27(3)44)39(5,6)32-16-22-38(49-28(4)45)36(24-32)41(9,10)30-13-19-34(20-14-30)47-26(2)43/h11-24H,1-10H3
InChIKeyMBOLFQSITONMED-UHFFFAOYSA-N
XLogP8.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate
CID 59017577
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
CID 145491393
[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate
CID 139838812
[4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate
CID 54005862
(4-tert-butyl-2-hydroxyphenyl) acetate
CID 13029116
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
(4-acetyloxy-3-sulfamoylphenyl) acetate
CID 117060873
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 5-[2-(4-methylphenyl)propan-2-yl]-2-[4-[2-(4-methylphenyl)propan-2-yl]-2-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
CID 23544724

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate?
The IUPAC name of [4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate (CID 102067968) is [4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate?
The canonical SMILES for [4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C(C)(C)c2cc(C(C)(C)c3ccc(OC(C)=O)c(C(C)(C)c4ccc(OC(C)=O)cc4)c3)ccc2OC(C)=O)cc1.
What is the InChIKey of [4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate?
The InChIKey is MBOLFQSITONMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44O8/c1-25(42)46-33-17-11-29(12-18-33)40(7,8)35-23-31(15-21-37(35)48-27(3)44)39(5,6)32-16-22-38(49-28(4)45)36(24-32)41(9,10)30-13-19-34(20-14-30)47-26(2)43/h11-24H,1-10H3.
What are the key properties of [4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate?
[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate has a molecular weight of 664.79 g/mol, XLogP of 8.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate is sourced from PubChem (CID 102067968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).