benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate

C25H26O3 — CID 138549970

IUPACbenzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
SMILESCC(C)(Cc1cccc(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H26O3/c1-25(2,24(26)28-19-21-12-7-4-8-13-21)17-22-14-9-15-23(16-22)27-18-20-10-5-3-6-11-20/h3-16H,17-19H2,1-2H3
InChIKeyIPLOFQJTIGSDJU-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.58
Rot. Bonds8

About benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate

benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate (PubChem CID 138549970) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
PubChem CID138549970
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Namebenzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
SMILESCC(C)(Cc1cccc(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H26O3/c1-25(2,24(26)28-19-21-12-7-4-8-13-21)17-22-14-9-15-23(16-22)27-18-20-10-5-3-6-11-20/h3-16H,17-19H2,1-2H3
InChIKeyIPLOFQJTIGSDJU-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987
(2R)-2-amino-2-(3-phenylmethoxyphenyl)propanoic acid
CID 7345316
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
1-phenylmethoxy-3-propylbenzene
CID 58977798
2-[(3-phenylmethoxyphenyl)methoxy]benzamide
CID 60603891
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
2-(3-phenylmethoxyphenyl)propan-2-ol
CID 13368032
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
benzyl (2R)-2-amino-2-methyl-3-naphthalen-2-ylpropanoate
CID 164676045
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate?
The IUPAC name of benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate (CID 138549970) is benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate?
The canonical SMILES for benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate is CC(C)(Cc1cccc(OCc2ccccc2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate?
The InChIKey is IPLOFQJTIGSDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-25(2,24(26)28-19-21-12-7-4-8-13-21)17-22-14-9-15-23(16-22)27-18-20-10-5-3-6-11-20/h3-16H,17-19H2,1-2H3.
What are the key properties of benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate?
benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate has a molecular weight of 374.48 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 138549970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).