tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate

C29H32FNO4 — CID 58585162

IUPACtert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate
SMILESCNCC(=O)C(CC(=O)OC(C)(C)C)c1ccc(OCc2cccc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C29H32FNO4/c1-29(2,3)35-28(33)17-26(27(32)18-31-4)22-10-14-25(15-11-22)34-19-20-6-5-7-23(16-20)21-8-12-24(30)13-9-21/h5-16,26,31H,17-19H2,1-4H3
InChIKeyODSVFVXZFQKTTQ-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.68
Rot. Bonds10

About tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate

tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate (PubChem CID 58585162) has the molecular formula C29H32FNO4 and a molecular weight of 477.58 g/mol. Its IUPAC name is tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate
PubChem CID58585162
Molecular FormulaC29H32FNO4
Molecular Weight477.58 g/mol
Exact Mass477.23
IUPAC Nametert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate
SMILESCNCC(=O)C(CC(=O)OC(C)(C)C)c1ccc(OCc2cccc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C29H32FNO4/c1-29(2,3)35-28(33)17-26(27(32)18-31-4)22-10-14-25(15-11-22)34-19-20-6-5-7-23(16-20)21-8-12-24(30)13-9-21/h5-16,26,31H,17-19H2,1-4H3
InChIKeyODSVFVXZFQKTTQ-UHFFFAOYSA-N
XLogP5.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate
CID 59132605
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
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
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
(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
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate?
The IUPAC name of tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate (CID 58585162) is tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate.
What is the SMILES notation for tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate?
The canonical SMILES for tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate is CNCC(=O)C(CC(=O)OC(C)(C)C)c1ccc(OCc2cccc(-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate?
The InChIKey is ODSVFVXZFQKTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO4/c1-29(2,3)35-28(33)17-26(27(32)18-31-4)22-10-14-25(15-11-22)34-19-20-6-5-7-23(16-20)21-8-12-24(30)13-9-21/h5-16,26,31H,17-19H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate?
tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate has a molecular weight of 477.58 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]-5-(methylamino)-4-oxopentanoate is sourced from PubChem (CID 58585162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).