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

C21H24BrNO4 — CID 51002069

IUPAC3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
SMILESCc1cc(OCc2ccccc2Br)ccc1C1CN(CCC(=O)O)CCO1
InChIInChI=1S/C21H24BrNO4/c1-15-12-17(27-14-16-4-2-3-5-19(16)22)6-7-18(15)20-13-23(10-11-26-20)9-8-21(24)25/h2-7,12,20H,8-11,13-14H2,1H3,(H,24,25)
InChIKeyXZEKUBLAFYUEAY-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.18
Rot. Bonds7

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

3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid (PubChem CID 51002069) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
PubChem CID51002069
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
SMILESCc1cc(OCc2ccccc2Br)ccc1C1CN(CCC(=O)O)CCO1
InChIInChI=1S/C21H24BrNO4/c1-15-12-17(27-14-16-4-2-3-5-19(16)22)6-7-18(15)20-13-23(10-11-26-20)9-8-21(24)25/h2-7,12,20H,8-11,13-14H2,1H3,(H,24,25)
InChIKeyXZEKUBLAFYUEAY-UHFFFAOYSA-N
XLogP4.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
CID 67032919
3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 51002164
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-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 51002165
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032548
3-[2-[4-(1,3-diphenylpropoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 152762805
3-[2-[4-[(2-chloro-3-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032676
tert-butyl 3-[2-[4-[(2,3-dimethoxyphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate
CID 67032562
tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate
CID 67032537
3-[(2S)-2-[3-[(2-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 124564162

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid (CID 51002069) is 3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid is Cc1cc(OCc2ccccc2Br)ccc1C1CN(CCC(=O)O)CCO1.
What is the InChIKey of 3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
The InChIKey is XZEKUBLAFYUEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-15-12-17(27-14-16-4-2-3-5-19(16)22)6-7-18(15)20-13-23(10-11-26-20)9-8-21(24)25/h2-7,12,20H,8-11,13-14H2,1H3,(H,24,25).
What are the key properties of 3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid has a molecular weight of 434.33 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 51002069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).