tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate

C35H46O4 — CID 54252059

IUPACtert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
SMILESCCC(CC(CC(C)c1ccc(OC(C)(C)C)cc1)c1ccc(C(=O)OC(C)(C)C)cc1)c1ccc(O)cc1
InChIInChI=1S/C35H46O4/c1-9-25(27-14-18-31(36)19-15-27)23-30(28-10-12-29(13-11-28)33(37)39-35(6,7)8)22-24(2)26-16-20-32(21-17-26)38-34(3,4)5/h10-21,24-25,30,36H,9,22-23H2,1-8H3
InChIKeyPMJBGQLGGXGVJJ-UHFFFAOYSA-N
MW530.75 g/mol
LogP9.39
Rot. Bonds10

About tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate

tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate (PubChem CID 54252059) has the molecular formula C35H46O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
PubChem CID54252059
Molecular FormulaC35H46O4
Molecular Weight530.75 g/mol
Exact Mass530.34
IUPAC Nametert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
SMILESCCC(CC(CC(C)c1ccc(OC(C)(C)C)cc1)c1ccc(C(=O)OC(C)(C)C)cc1)c1ccc(O)cc1
InChIInChI=1S/C35H46O4/c1-9-25(27-14-18-31(36)19-15-27)23-30(28-10-12-29(13-11-28)33(37)39-35(6,7)8)22-24(2)26-16-20-32(21-17-26)38-34(3,4)5/h10-21,24-25,30,36H,9,22-23H2,1-8H3
InChIKeyPMJBGQLGGXGVJJ-UHFFFAOYSA-N
XLogP9.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate with MolForge

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Related Compounds

tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate
CID 54252058
4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate
CID 177097763
4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid
CID 177097782
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
CID 18730244
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile
CID 58325724
tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate
CID 54370516
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
CID 156673787
tert-butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate
CID 59893070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate?
The IUPAC name of tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate (CID 54252059) is tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate?
The canonical SMILES for tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate is CCC(CC(CC(C)c1ccc(OC(C)(C)C)cc1)c1ccc(C(=O)OC(C)(C)C)cc1)c1ccc(O)cc1.
What is the InChIKey of tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate?
The InChIKey is PMJBGQLGGXGVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O4/c1-9-25(27-14-18-31(36)19-15-27)23-30(28-10-12-29(13-11-28)33(37)39-35(6,7)8)22-24(2)26-16-20-32(21-17-26)38-34(3,4)5/h10-21,24-25,30,36H,9,22-23H2,1-8H3.
What are the key properties of tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate?
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate has a molecular weight of 530.75 g/mol, XLogP of 9.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate is sourced from PubChem (CID 54252059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).