[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate

C31H36O5 — CID 142863748

IUPAC[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(C)(c2ccc(OC(=O)C(C)(C)C)cc2)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H36O5/c1-29(2,3)27(32)35-25-17-11-22(12-18-25)31(7,21-9-15-24(34-8)16-10-21)23-13-19-26(20-14-23)36-28(33)30(4,5)6/h9-20H,1-8H3
InChIKeyARIXSKCCCRBBLK-UHFFFAOYSA-N
MW488.62 g/mol
LogP6.95
Rot. Bonds6

About [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate

[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 142863748) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
PubChem CID142863748
Molecular FormulaC31H36O5
Molecular Weight488.62 g/mol
Exact Mass488.26
IUPAC Name[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(C)(c2ccc(OC(=O)C(C)(C)C)cc2)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H36O5/c1-29(2,3)27(32)35-25-17-11-22(12-18-25)31(7,21-9-15-24(34-8)16-10-21)23-13-19-26(20-14-23)36-28(33)30(4,5)6/h9-20H,1-8H3
InChIKeyARIXSKCCCRBBLK-UHFFFAOYSA-N
XLogP6.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate
CID 145094435
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 19875161
ethane;4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 91273565
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol;tungsten
CID 158462536
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
acetic acid;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] hydrogen carbonate;tungsten
CID 20709048
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
[4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate
CID 89454247
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate (CID 142863748) is [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate is COc1ccc(C(C)(c2ccc(OC(=O)C(C)(C)C)cc2)c2ccc(OC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is ARIXSKCCCRBBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O5/c1-29(2,3)27(32)35-25-17-11-22(12-18-25)31(7,21-9-15-24(34-8)16-10-21)23-13-19-26(20-14-23)36-28(33)30(4,5)6/h9-20H,1-8H3.
What are the key properties of [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate?
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 488.62 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 142863748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).