tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate

C29H34O3 — CID 19049320

IUPACtert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate
SMILESCc1cc(C)cc(COCC(C(=O)OC(C)(C)C)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H34O3/c1-21-16-22(2)18-23(17-21)19-31-20-26(28(30)32-29(3,4)5)27(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-18,26-27H,19-20H2,1-5H3
InChIKeyHWOQHAXYHSIWLU-UHFFFAOYSA-N
MW430.59 g/mol
LogP6.61
Rot. Bonds8

About tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate

tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate (PubChem CID 19049320) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate
PubChem CID19049320
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Nametert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate
SMILESCc1cc(C)cc(COCC(C(=O)OC(C)(C)C)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H34O3/c1-21-16-22(2)18-23(17-21)19-31-20-26(28(30)32-29(3,4)5)27(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-18,26-27H,19-20H2,1-5H3
InChIKeyHWOQHAXYHSIWLU-UHFFFAOYSA-N
XLogP6.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine)
CID 173329900
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 158574727
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
CID 22859116
tert-butyl N-[(2S,3R)-3-fluoro-2-hydroxy-4-phenylmethoxybutyl]carbamate
CID 140879382
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate
CID 57287882

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate?
The IUPAC name of tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate (CID 19049320) is tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate.
What is the SMILES notation for tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate?
The canonical SMILES for tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate is Cc1cc(C)cc(COCC(C(=O)OC(C)(C)C)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate?
The InChIKey is HWOQHAXYHSIWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c1-21-16-22(2)18-23(17-21)19-31-20-26(28(30)32-29(3,4)5)27(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-18,26-27H,19-20H2,1-5H3.
What are the key properties of tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate?
tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate has a molecular weight of 430.59 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dimethylphenyl)methoxymethyl]-3,3-diphenylpropanoate is sourced from PubChem (CID 19049320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).