[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate

C35H44O4 — CID 89467801

IUPAC[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate
SMILESCCCC(C)(C)Oc1ccc(C(C)(CCC)c2ccc(OC(=O)c3cccc(C(=O)C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C35H44O4/c1-9-22-34(6,7)39-30-20-16-28(17-21-30)35(8,23-10-2)27-14-18-29(19-15-27)38-32(37)26-13-11-12-25(24-26)31(36)33(3,4)5/h11-21,24H,9-10,22-23H2,1-8H3
InChIKeyMYJHSIHFCUNHDL-UHFFFAOYSA-N
MW528.73 g/mol
LogP9.20
Rot. Bonds11

About [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate

[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate (PubChem CID 89467801) has the molecular formula C35H44O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate.

Molecular Properties

Compound Name[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate
PubChem CID89467801
Molecular FormulaC35H44O4
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Name[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate
SMILESCCCC(C)(C)Oc1ccc(C(C)(CCC)c2ccc(OC(=O)c3cccc(C(=O)C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C35H44O4/c1-9-22-34(6,7)39-30-20-16-28(17-21-30)35(8,23-10-2)27-14-18-29(19-15-27)38-32(37)26-13-11-12-25(24-26)31(36)33(3,4)5/h11-21,24H,9-10,22-23H2,1-8H3
InChIKeyMYJHSIHFCUNHDL-UHFFFAOYSA-N
XLogP9.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 59.20
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

[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate
CID 134201488
3-O-[4-[2-[4-(4-acetylbenzoyl)oxyphenyl]butan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)butan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59832617
[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate
CID 89026714
[4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate
CID 139704605
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
2-ethyl-2-methyl-1-[6-(2-methylpentan-2-yloxy)naphthalen-2-yl]butan-1-one
CID 71177718
3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 89190512
[4-[2-[4-(3,4-dimethoxybenzoyl)oxyphenyl]butan-2-yl]phenyl] 3,4-dimethoxybenzoate
CID 3098065
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate?
The IUPAC name of [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate (CID 89467801) is [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate.
What is the SMILES notation for [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate?
The canonical SMILES for [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate is CCCC(C)(C)Oc1ccc(C(C)(CCC)c2ccc(OC(=O)c3cccc(C(=O)C(C)(C)C)c3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate?
The InChIKey is MYJHSIHFCUNHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O4/c1-9-22-34(6,7)39-30-20-16-28(17-21-30)35(8,23-10-2)27-14-18-29(19-15-27)38-32(37)26-13-11-12-25(24-26)31(36)33(3,4)5/h11-21,24H,9-10,22-23H2,1-8H3.
What are the key properties of [4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate?
[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate has a molecular weight of 528.73 g/mol, XLogP of 9.20, 11 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-(2,2-dimethylpropanoyl)benzoate is sourced from PubChem (CID 89467801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).