3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid

C29H33NO4 — CID 152762805

IUPAC3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid
SMILESCc1cc(OC(CCc2ccccc2)c2ccccc2)ccc1C1CN(CCC(=O)O)CCO1
InChIInChI=1S/C29H33NO4/c1-22-20-25(13-14-26(22)28-21-30(18-19-33-28)17-16-29(31)32)34-27(24-10-6-3-7-11-24)15-12-23-8-4-2-5-9-23/h2-11,13-14,20,27-28H,12,15-19,21H2,1H3,(H,31,32)
InChIKeyCRBLROGLBOFVAY-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.60
Rot. Bonds10

About 3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid

3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid (PubChem CID 152762805) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid
PubChem CID152762805
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid
SMILESCc1cc(OC(CCc2ccccc2)c2ccccc2)ccc1C1CN(CCC(=O)O)CCO1
InChIInChI=1S/C29H33NO4/c1-22-20-25(13-14-26(22)28-21-30(18-19-33-28)17-16-29(31)32)34-27(24-10-6-3-7-11-24)15-12-23-8-4-2-5-9-23/h2-11,13-14,20,27-28H,12,15-19,21H2,1H3,(H,31,32)
InChIKeyCRBLROGLBOFVAY-UHFFFAOYSA-N
XLogP5.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 51002165
3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
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3-[2-[4-[(3,5-dimethylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 67033093
3-[2-[2-methyl-4-[(4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
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3-[2-[4-(cyclopentylmethoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 51002016
3-[2-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032139
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
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3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 51002164
3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 67033566
3-(2-phenylmorpholin-4-yl)propanoic acid
CID 119134654
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[2-[4-[(2-chloro-3-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid (CID 152762805) is 3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid is Cc1cc(OC(CCc2ccccc2)c2ccccc2)ccc1C1CN(CCC(=O)O)CCO1.
What is the InChIKey of 3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid?
The InChIKey is CRBLROGLBOFVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-22-20-25(13-14-26(22)28-21-30(18-19-33-28)17-16-29(31)32)34-27(24-10-6-3-7-11-24)15-12-23-8-4-2-5-9-23/h2-11,13-14,20,27-28H,12,15-19,21H2,1H3,(H,31,32).
What are the key properties of 3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid?
3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid has a molecular weight of 459.59 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 152762805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).