[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate

C31H38O3 — CID 54232468

IUPAC[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
SMILESCCC(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C31H38O3/c1-6-23(25-10-8-7-9-11-25)21-27(20-22(2)24-12-16-28(32)17-13-24)26-14-18-29(19-15-26)34-30(33)31(3,4)5/h7-19,22-23,27,32H,6,20-21H2,1-5H3
InChIKeyVZESQQOHGOXCGE-UHFFFAOYSA-N
MW458.64 g/mol
LogP8.20
Rot. Bonds9

About [4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate

[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 54232468) has the molecular formula C31H38O3 and a molecular weight of 458.64 g/mol. Its IUPAC name is [4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID54232468
Molecular FormulaC31H38O3
Molecular Weight458.64 g/mol
Exact Mass458.28
IUPAC Name[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
SMILESCCC(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C31H38O3/c1-6-23(25-10-8-7-9-11-25)21-27(20-22(2)24-12-16-28(32)17-13-24)26-14-18-29(19-15-26)34-30(33)31(3,4)5/h7-19,22-23,27,32H,6,20-21H2,1-5H3
InChIKeyVZESQQOHGOXCGE-UHFFFAOYSA-N
XLogP8.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
CID 54252059
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
CID 18730244
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate
CID 177097763
[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
CID 73413074
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate
CID 54252058

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate (CID 54232468) is [4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate is CCC(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of [4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is VZESQQOHGOXCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O3/c1-6-23(25-10-8-7-9-11-25)21-27(20-22(2)24-12-16-28(32)17-13-24)26-14-18-29(19-15-26)34-30(33)31(3,4)5/h7-19,22-23,27,32H,6,20-21H2,1-5H3.
What are the key properties of [4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate?
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 458.64 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54232468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).