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

C33H42O5 — CID 54252058

IUPACtert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate
SMILESCCC(CC(CC(C)c1ccc(OCOC)cc1)c1ccc(C(=O)OC(C)(C)C)cc1)c1ccc(O)cc1
InChIInChI=1S/C33H42O5/c1-7-24(26-12-16-30(34)17-13-26)21-29(20-23(2)25-14-18-31(19-15-25)37-22-36-6)27-8-10-28(11-9-27)32(35)38-33(3,4)5/h8-19,23-24,29,34H,7,20-22H2,1-6H3
InChIKeyRJTDVCXSKDITKC-UHFFFAOYSA-N
MW518.69 g/mol
LogP8.19
Rot. Bonds12

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

tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate (PubChem CID 54252058) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate
PubChem CID54252058
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Nametert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate
SMILESCCC(CC(CC(C)c1ccc(OCOC)cc1)c1ccc(C(=O)OC(C)(C)C)cc1)c1ccc(O)cc1
InChIInChI=1S/C33H42O5/c1-7-24(26-12-16-30(34)17-13-26)21-29(20-23(2)25-14-18-31(19-15-25)37-22-36-6)27-8-10-28(11-9-27)32(35)38-33(3,4)5/h8-19,23-24,29,34H,7,20-22H2,1-6H3
InChIKeyRJTDVCXSKDITKC-UHFFFAOYSA-N
XLogP8.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
CID 54252059
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
[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
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
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
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
tert-butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate
CID 59893070
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate?
The IUPAC name of tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate (CID 54252058) is tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate?
The canonical SMILES for tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate is CCC(CC(CC(C)c1ccc(OCOC)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-(methoxymethoxy)phenyl]octan-4-yl]benzoate?
The InChIKey is RJTDVCXSKDITKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O5/c1-7-24(26-12-16-30(34)17-13-26)21-29(20-23(2)25-14-18-31(19-15-25)37-22-36-6)27-8-10-28(11-9-27)32(35)38-33(3,4)5/h8-19,23-24,29,34H,7,20-22H2,1-6H3.
What are the key properties of tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate?
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate has a molecular weight of 518.69 g/mol, XLogP of 8.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate is sourced from PubChem (CID 54252058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).