[4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate

C52H64O5 — CID 145159267

IUPAC[4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate
SMILESCc1cc(C(C)(C)c2ccc(OC(C)(C)C)c(C)c2)ccc1OCC(C)(C)C(C)(C)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C52H64O5/c1-35(2)47(53)55-43-26-20-39(21-27-43)52(14,38-18-16-15-17-19-38)40-22-28-44(29-23-40)56-51(12,13)49(8,9)34-54-45-30-24-41(32-36(45)3)50(10,11)42-25-31-46(37(4)33-42)57-48(5,6)7/h15-33,35H,34H2,1-14H3
InChIKeyIXBBTSCJHHVCGZ-UHFFFAOYSA-N
MW769.08 g/mol
LogP12.98
Rot. Bonds14

About [4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate

[4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate (PubChem CID 145159267) has the molecular formula C52H64O5 and a molecular weight of 769.08 g/mol. Its IUPAC name is [4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate
PubChem CID145159267
Molecular FormulaC52H64O5
Molecular Weight769.08 g/mol
Exact Mass768.48
IUPAC Name[4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate
SMILESCc1cc(C(C)(C)c2ccc(OC(C)(C)C)c(C)c2)ccc1OCC(C)(C)C(C)(C)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C52H64O5/c1-35(2)47(53)55-43-26-20-39(21-27-43)52(14,38-18-16-15-17-19-38)40-22-28-44(29-23-40)56-51(12,13)49(8,9)34-54-45-30-24-41(32-36(45)3)50(10,11)42-25-31-46(37(4)33-42)57-48(5,6)7/h15-33,35H,34H2,1-14H3
InChIKeyIXBBTSCJHHVCGZ-UHFFFAOYSA-N
XLogP12.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.08
LogP ≤ 512.98
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'}

Analyze [4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate with MolForge

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Related Compounds

[4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate
CID 122522972
[4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate
CID 144772711
[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl] 2-methylpropanoate
CID 89217434
[4-[1-(4-methylphenyl)-1-phenylethyl]phenyl] acetate
CID 59408587
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
CID 4228987
[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate
CID 145094437
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate
CID 139838811
[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate
CID 87221824
[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433
[4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate
CID 59017577
[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate
CID 59104791

Frequently Asked Questions

What is the IUPAC name of [4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate (CID 145159267) is [4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate is Cc1cc(C(C)(C)c2ccc(OC(C)(C)C)c(C)c2)ccc1OCC(C)(C)C(C)(C)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(=O)C(C)C)cc2)cc1.
What is the InChIKey of [4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate?
The InChIKey is IXBBTSCJHHVCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64O5/c1-35(2)47(53)55-43-26-20-39(21-27-43)52(14,38-18-16-15-17-19-38)40-22-28-44(29-23-40)56-51(12,13)49(8,9)34-54-45-30-24-41(32-36(45)3)50(10,11)42-25-31-46(37(4)33-42)57-48(5,6)7/h15-33,35H,34H2,1-14H3.
What are the key properties of [4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate?
[4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate has a molecular weight of 769.08 g/mol, XLogP of 12.98, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 145159267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).