[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate

C37H48O4 — CID 134201488

IUPAC[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate
SMILESCCCC(C)(C)Oc1ccc(C(C)(CCC)c2ccc(OC(=O)c3cccc(C(=O)C(C)(CC)CC)c3)cc2)cc1
InChIInChI=1S/C37H48O4/c1-9-24-35(5,6)41-32-22-18-30(19-23-32)37(8,25-10-2)29-16-20-31(21-17-29)40-34(39)28-15-13-14-27(26-28)33(38)36(7,11-3)12-4/h13-23,26H,9-12,24-25H2,1-8H3
InChIKeyPJOPLFFQWDBIQJ-UHFFFAOYSA-N
MW556.79 g/mol
LogP9.98
Rot. Bonds14

About [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate

[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate (PubChem CID 134201488) has the molecular formula C37H48O4 and a molecular weight of 556.79 g/mol. Its IUPAC name is [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate.

Molecular Properties

Compound Name[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate
PubChem CID134201488
Molecular FormulaC37H48O4
Molecular Weight556.79 g/mol
Exact Mass556.36
IUPAC Name[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate
SMILESCCCC(C)(C)Oc1ccc(C(C)(CCC)c2ccc(OC(=O)c3cccc(C(=O)C(C)(CC)CC)c3)cc2)cc1
InChIInChI=1S/C37H48O4/c1-9-24-35(5,6)41-32-22-18-30(19-23-32)37(8,25-10-2)29-16-20-31(21-17-29)40-34(39)28-15-13-14-27(26-28)33(38)36(7,11-3)12-4/h13-23,26H,9-12,24-25H2,1-8H3
InChIKeyPJOPLFFQWDBIQJ-UHFFFAOYSA-N
XLogP9.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate?
The IUPAC name of [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate (CID 134201488) is [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate.
What is the SMILES notation for [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate?
The canonical SMILES for [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate is CCCC(C)(C)Oc1ccc(C(C)(CCC)c2ccc(OC(=O)c3cccc(C(=O)C(C)(CC)CC)c3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate?
The InChIKey is PJOPLFFQWDBIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O4/c1-9-24-35(5,6)41-32-22-18-30(19-23-32)37(8,25-10-2)29-16-20-31(21-17-29)40-34(39)28-15-13-14-27(26-28)33(38)36(7,11-3)12-4/h13-23,26H,9-12,24-25H2,1-8H3.
What are the key properties of [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate?
[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate has a molecular weight of 556.79 g/mol, XLogP of 9.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate is sourced from PubChem (CID 134201488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).