4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate

C22H26O4 — CID 67208834

IUPAC4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate
SMILESCOC(=O)C(CC(=O)OC(C)(C)C)Cc1ccccc1-c1ccccc1
InChIInChI=1S/C22H26O4/c1-22(2,3)26-20(23)15-18(21(24)25-4)14-17-12-8-9-13-19(17)16-10-6-5-7-11-16/h5-13,18H,14-15H2,1-4H3
InChIKeyXHESSPQGKZJBCR-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.42
Rot. Bonds6

About 4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate

4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate (PubChem CID 67208834) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate
PubChem CID67208834
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate
SMILESCOC(=O)C(CC(=O)OC(C)(C)C)Cc1ccccc1-c1ccccc1
InChIInChI=1S/C22H26O4/c1-22(2,3)26-20(23)15-18(21(24)25-4)14-17-12-8-9-13-19(17)16-10-6-5-7-11-16/h5-13,18H,14-15H2,1-4H3
InChIKeyXHESSPQGKZJBCR-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 167414774
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate
CID 69244617
4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate
CID 159416529
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate (CID 67208834) is 4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate is COC(=O)C(CC(=O)OC(C)(C)C)Cc1ccccc1-c1ccccc1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate?
The InChIKey is XHESSPQGKZJBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-22(2,3)26-20(23)15-18(21(24)25-4)14-17-12-8-9-13-19(17)16-10-6-5-7-11-16/h5-13,18H,14-15H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate?
4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate has a molecular weight of 354.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate is sourced from PubChem (CID 67208834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).