4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate

C22H26O5 — CID 131723198

IUPAC4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
SMILESCOC(=O)C(CC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H26O5/c1-22(2,3)27-20(23)14-19(21(24)25-4)17-10-12-18(13-11-17)26-15-16-8-6-5-7-9-16/h5-13,19H,14-15H2,1-4H3
InChIKeyBABHBXHYQSLFLI-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.25
Rot. Bonds7

About 4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate

4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate (PubChem CID 131723198) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
PubChem CID131723198
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
SMILESCOC(=O)C(CC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H26O5/c1-22(2,3)27-20(23)14-19(21(24)25-4)17-10-12-18(13-11-17)26-15-16-8-6-5-7-9-16/h5-13,19H,14-15H2,1-4H3
InChIKeyBABHBXHYQSLFLI-UHFFFAOYSA-N
XLogP4.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate
CID 59132605
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate
CID 158810628
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl 4-oxo-3-(4-phenylmethoxyphenyl)butanoate
CID 118619469

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate (CID 131723198) is 4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate is COC(=O)C(CC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate?
The InChIKey is BABHBXHYQSLFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-22(2,3)27-20(23)14-19(21(24)25-4)17-10-12-18(13-11-17)26-15-16-8-6-5-7-9-16/h5-13,19H,14-15H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate?
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate has a molecular weight of 370.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate is sourced from PubChem (CID 131723198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).