[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate

C42H50O6 — CID 129120832

IUPAC[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate
SMILESCCC(C)(CC)Oc1ccc(C(C)c2ccc(OC(=O)c3ccc(Oc4ccc(OC(=O)C(C)(CC)CC)cc4)cc3)c(C)c2)cc1C
InChIInChI=1S/C42H50O6/c1-10-41(8,11-2)40(44)46-36-22-20-35(21-23-36)45-34-18-14-31(15-19-34)39(43)47-37-24-16-32(26-28(37)5)30(7)33-17-25-38(29(6)27-33)48-42(9,12-3)13-4/h14-27,30H,10-13H2,1-9H3
InChIKeyMKHDTXFKHLJUOC-UHFFFAOYSA-N
MW650.86 g/mol
LogP11.16
Rot. Bonds14

About [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate

[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate (PubChem CID 129120832) has the molecular formula C42H50O6 and a molecular weight of 650.86 g/mol. Its IUPAC name is [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate.

Molecular Properties

Compound Name[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate
PubChem CID129120832
Molecular FormulaC42H50O6
Molecular Weight650.86 g/mol
Exact Mass650.36
IUPAC Name[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate
SMILESCCC(C)(CC)Oc1ccc(C(C)c2ccc(OC(=O)c3ccc(Oc4ccc(OC(=O)C(C)(CC)CC)cc4)cc3)c(C)c2)cc1C
InChIInChI=1S/C42H50O6/c1-10-41(8,11-2)40(44)46-36-22-20-35(21-23-36)45-34-18-14-31(15-19-34)39(43)47-37-24-16-32(26-28(37)5)30(7)33-17-25-38(29(6)27-33)48-42(9,12-3)13-4/h14-27,30H,10-13H2,1-9H3
InChIKeyMKHDTXFKHLJUOC-UHFFFAOYSA-N
XLogP11.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.86
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate
CID 139319727
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate
CID 129110303
[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate
CID 89426205
[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]ethyl]phenyl] 4-[4-[3-[5-[4-[4-(2,2-dimethylpentanoyl)phenoxy]benzoyl]oxynaphthalen-1-yl]oxy-2-ethyl-3-methyl-2-propylpentanoyl]phenoxy]benzoate
CID 155014061
[4-[2-[4-[3-ethyl-2-methyl-1-[4-[4-[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]carbonylphenoxy]phenyl]-1-oxopentan-3-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylpropanoyl)benzoate
CID 89291917
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate
CID 89190505
[4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate
CID 89256327
[2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate
CID 89007869
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate
CID 20766027
3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 22898061
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate?
The IUPAC name of [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate (CID 129120832) is [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate.
What is the SMILES notation for [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate?
The canonical SMILES for [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate is CCC(C)(CC)Oc1ccc(C(C)c2ccc(OC(=O)c3ccc(Oc4ccc(OC(=O)C(C)(CC)CC)cc4)cc3)c(C)c2)cc1C.
What is the InChIKey of [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate?
The InChIKey is MKHDTXFKHLJUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O6/c1-10-41(8,11-2)40(44)46-36-22-20-35(21-23-36)45-34-18-14-31(15-19-34)39(43)47-37-24-16-32(26-28(37)5)30(7)33-17-25-38(29(6)27-33)48-42(9,12-3)13-4/h14-27,30H,10-13H2,1-9H3.
What are the key properties of [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate?
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate has a molecular weight of 650.86 g/mol, XLogP of 11.16, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate is sourced from PubChem (CID 129120832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).