3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid

C25H33NO4 — CID 51002165

IUPAC3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
SMILESCCCCc1ccc(COc2ccc(C3CN(CCC(=O)O)CCO3)c(C)c2)cc1
InChIInChI=1S/C25H33NO4/c1-3-4-5-20-6-8-21(9-7-20)18-30-22-10-11-23(19(2)16-22)24-17-26(14-15-29-24)13-12-25(27)28/h6-11,16,24H,3-5,12-15,17-18H2,1-2H3,(H,27,28)
InChIKeyWKEOEDOOQSQNNO-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.76
Rot. Bonds10

About 3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid

3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid (PubChem CID 51002165) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
PubChem CID51002165
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
SMILESCCCCc1ccc(COc2ccc(C3CN(CCC(=O)O)CCO3)c(C)c2)cc1
InChIInChI=1S/C25H33NO4/c1-3-4-5-20-6-8-21(9-7-20)18-30-22-10-11-23(19(2)16-22)24-17-26(14-15-29-24)13-12-25(27)28/h6-11,16,24H,3-5,12-15,17-18H2,1-2H3,(H,27,28)
InChIKeyWKEOEDOOQSQNNO-UHFFFAOYSA-N
XLogP4.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[2-methyl-4-[(4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032919
3-[2-[4-[(3,5-dimethylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 67033093
3-[2-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032139
3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 51002069
3-[2-[4-(cyclopentylmethoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 51002016
3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 152762805
tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate
CID 67032537
3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 51002164
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032548
3-[(2S)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564158
3-[(2R)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564157
3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 87243672

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid (CID 51002165) is 3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid is CCCCc1ccc(COc2ccc(C3CN(CCC(=O)O)CCO3)c(C)c2)cc1.
What is the InChIKey of 3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
The InChIKey is WKEOEDOOQSQNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-3-4-5-20-6-8-21(9-7-20)18-30-22-10-11-23(19(2)16-22)24-17-26(14-15-29-24)13-12-25(27)28/h6-11,16,24H,3-5,12-15,17-18H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid has a molecular weight of 411.54 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 51002165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).