methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate

C32H39NO4 — CID 67153561

IUPACmethyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(Oc2cc(C)c(-c3ccc(C(C)C)cc3)c(C)c2)C(C)C)cc1
InChIInChI=1S/C32H39NO4/c1-20(2)24-8-10-25(11-9-24)30-22(5)18-28(19-23(30)6)37-31(21(3)4)26-12-14-27(15-13-26)32(35)33-17-16-29(34)36-7/h8-15,18-21,31H,16-17H2,1-7H3,(H,33,35)
InChIKeyDXCFDULXLACUQZ-UHFFFAOYSA-N
MW501.67 g/mol
LogP7.16
Rot. Bonds10

About methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate

methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate (PubChem CID 67153561) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate
PubChem CID67153561
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Namemethyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(Oc2cc(C)c(-c3ccc(C(C)C)cc3)c(C)c2)C(C)C)cc1
InChIInChI=1S/C32H39NO4/c1-20(2)24-8-10-25(11-9-24)30-22(5)18-28(19-23(30)6)37-31(21(3)4)26-12-14-27(15-13-26)32(35)33-17-16-29(34)36-7/h8-15,18-21,31H,16-17H2,1-7H3,(H,33,35)
InChIKeyDXCFDULXLACUQZ-UHFFFAOYSA-N
XLogP7.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 11606197
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate
CID 68602969
methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate
CID 67485298
methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate
CID 86615986
methyl 3-[[4-[1-[3-cyano-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate
CID 67153545
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate
CID 67486822
methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate
CID 67486259
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
methyl 2-[(4-propan-2-ylbenzoyl)amino]acetate
CID 43404732
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate
CID 67484996
methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate
CID 59355991
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate (CID 67153561) is methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C(Oc2cc(C)c(-c3ccc(C(C)C)cc3)c(C)c2)C(C)C)cc1.
What is the InChIKey of methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate?
The InChIKey is DXCFDULXLACUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4/c1-20(2)24-8-10-25(11-9-24)30-22(5)18-28(19-23(30)6)37-31(21(3)4)26-12-14-27(15-13-26)32(35)33-17-16-29(34)36-7/h8-15,18-21,31H,16-17H2,1-7H3,(H,33,35).
What are the key properties of methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate?
methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate has a molecular weight of 501.67 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67153561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).