[2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate

C32H32O5 — CID 129088186

IUPAC[2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate
SMILESCC(C)(O)C(OC(=O)COCc1ccccc1)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H32O5/c1-32(2,34)31(37-30(33)23-35-21-24-9-5-3-6-10-24)28-15-13-26(14-16-28)27-17-19-29(20-18-27)36-22-25-11-7-4-8-12-25/h3-20,31,34H,21-23H2,1-2H3
InChIKeyHTJNFMVBRAKZFA-UHFFFAOYSA-N
MW496.60 g/mol
LogP6.50
Rot. Bonds11

About [2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate

[2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate (PubChem CID 129088186) has the molecular formula C32H32O5 and a molecular weight of 496.60 g/mol. Its IUPAC name is [2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate.

Molecular Properties

Compound Name[2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate
PubChem CID129088186
Molecular FormulaC32H32O5
Molecular Weight496.60 g/mol
Exact Mass496.22
IUPAC Name[2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate
SMILESCC(C)(O)C(OC(=O)COCc1ccccc1)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H32O5/c1-32(2,34)31(37-30(33)23-35-21-24-9-5-3-6-10-24)28-15-13-26(14-16-28)27-17-19-29(20-18-27)36-22-25-11-7-4-8-12-25/h3-20,31,34H,21-23H2,1-2H3
InChIKeyHTJNFMVBRAKZFA-UHFFFAOYSA-N
XLogP6.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
(2S)-2-[(2S)-2-hydroxy-2-[4-(4-phenylmethoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid
CID 57129437
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 143068532
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
methyl 4-oxo-3-(4-phenylmethoxyphenyl)butanoate
CID 118619469
2-[3-phenylmethoxy-5-(4-propan-2-yloxyphenyl)phenyl]acetic acid
CID 11617753
4-phenylmethoxybenzoic acid
CID 68896574
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate?
The IUPAC name of [2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate (CID 129088186) is [2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate.
What is the SMILES notation for [2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate?
The canonical SMILES for [2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate is CC(C)(O)C(OC(=O)COCc1ccccc1)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of [2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate?
The InChIKey is HTJNFMVBRAKZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O5/c1-32(2,34)31(37-30(33)23-35-21-24-9-5-3-6-10-24)28-15-13-26(14-16-28)27-17-19-29(20-18-27)36-22-25-11-7-4-8-12-25/h3-20,31,34H,21-23H2,1-2H3.
What are the key properties of [2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate?
[2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate has a molecular weight of 496.60 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate is sourced from PubChem (CID 129088186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).