4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate

C28H29FO5 — CID 59132605

IUPAC4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate
SMILESCOC(=O)C(CC(=O)OC(C)(C)C)c1ccc(OCc2cccc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C28H29FO5/c1-28(2,3)34-26(30)17-25(27(31)32-4)21-10-14-24(15-11-21)33-18-19-6-5-7-22(16-19)20-8-12-23(29)13-9-20/h5-16,25H,17-18H2,1-4H3
InChIKeyINCPIZYUFHVMHK-UHFFFAOYSA-N
MW464.53 g/mol
LogP6.06
Rot. Bonds8

About 4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate

4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate (PubChem CID 59132605) has the molecular formula C28H29FO5 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate
PubChem CID59132605
Molecular FormulaC28H29FO5
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate
SMILESCOC(=O)C(CC(=O)OC(C)(C)C)c1ccc(OCc2cccc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C28H29FO5/c1-28(2,3)34-26(30)17-25(27(31)32-4)21-10-14-24(15-11-21)33-18-19-6-5-7-22(16-19)20-8-12-23(29)13-9-20/h5-16,25H,17-18H2,1-4H3
InChIKeyINCPIZYUFHVMHK-UHFFFAOYSA-N
XLogP6.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate with MolForge

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Related Compounds

tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate
CID 58585162
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
CID 59218543
dimethyl (2R)-2-(4-fluorophenyl)butanedioate
CID 94675067
methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate
CID 88870261
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
(3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 162584447
4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 173064196
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 59132665
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
CID 70842739
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate (CID 59132605) is 4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate is COC(=O)C(CC(=O)OC(C)(C)C)c1ccc(OCc2cccc(-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate?
The InChIKey is INCPIZYUFHVMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO5/c1-28(2,3)34-26(30)17-25(27(31)32-4)21-10-14-24(15-11-21)33-18-19-6-5-7-22(16-19)20-8-12-23(29)13-9-20/h5-16,25H,17-18H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate?
4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate has a molecular weight of 464.53 g/mol, XLogP of 6.06, 8 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-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate is sourced from PubChem (CID 59132605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).