[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate

C39H46O4 — CID 139319727

IUPAC[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate
SMILESCCC(C)c1ccc(Oc2ccc(C(=O)Oc3ccc(C(C)c4ccc(OC(C)(CC)CC)c(C)c4)cc3C)cc2)cc1
InChIInChI=1S/C39H46O4/c1-9-26(4)30-12-18-34(19-13-30)41-35-20-14-31(15-21-35)38(40)42-36-22-16-32(24-27(36)5)29(7)33-17-23-37(28(6)25-33)43-39(8,10-2)11-3/h12-26,29H,9-11H2,1-8H3
InChIKeyQCKFRJDTELVPME-UHFFFAOYSA-N
MW578.79 g/mol
LogP10.94
Rot. Bonds12

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

[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate (PubChem CID 139319727) has the molecular formula C39H46O4 and a molecular weight of 578.79 g/mol. Its IUPAC name is [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate.

Molecular Properties

Compound Name[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate
PubChem CID139319727
Molecular FormulaC39H46O4
Molecular Weight578.79 g/mol
Exact Mass578.34
IUPAC Name[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate
SMILESCCC(C)c1ccc(Oc2ccc(C(=O)Oc3ccc(C(C)c4ccc(OC(C)(CC)CC)c(C)c4)cc3C)cc2)cc1
InChIInChI=1S/C39H46O4/c1-9-26(4)30-12-18-34(19-13-30)41-35-20-14-31(15-21-35)38(40)42-36-22-16-32(24-27(36)5)29(7)33-17-23-37(28(6)25-33)43-39(8,10-2)11-3/h12-26,29H,9-11H2,1-8H3
InChIKeyQCKFRJDTELVPME-UHFFFAOYSA-N
XLogP10.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate
CID 129120832
[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
[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-[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-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
3-amino-4-(4-butan-2-ylphenoxy)benzamide
CID 107663745
ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
CID 7100431
1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate
CID 89190420
3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 22898061

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-butan-2-ylphenoxy)benzoate?
The IUPAC name of [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate (CID 139319727) is [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate.
What is the SMILES notation for [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate?
The canonical SMILES for [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate is CCC(C)c1ccc(Oc2ccc(C(=O)Oc3ccc(C(C)c4ccc(OC(C)(CC)CC)c(C)c4)cc3C)cc2)cc1.
What is the InChIKey of [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate?
The InChIKey is QCKFRJDTELVPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O4/c1-9-26(4)30-12-18-34(19-13-30)41-35-20-14-31(15-21-35)38(40)42-36-22-16-32(24-27(36)5)29(7)33-17-23-37(28(6)25-33)43-39(8,10-2)11-3/h12-26,29H,9-11H2,1-8H3.
What are the key properties of [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate?
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate has a molecular weight of 578.79 g/mol, XLogP of 10.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 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-butan-2-ylphenoxy)benzoate is sourced from PubChem (CID 139319727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).