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

C21H24ClNO4 — CID 67032360

IUPAC3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
SMILESCc1ccc(COc2ccc(C3CN(CCC(=O)O)CCO3)cc2)c(Cl)c1
InChIInChI=1S/C21H24ClNO4/c1-15-2-3-17(19(22)12-15)14-27-18-6-4-16(5-7-18)20-13-23(10-11-26-20)9-8-21(24)25/h2-7,12,20H,8-11,13-14H2,1H3,(H,24,25)
InChIKeyDAOBYERMFWTMNQ-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.08
Rot. Bonds7

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

3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid (PubChem CID 67032360) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
PubChem CID67032360
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
SMILESCc1ccc(COc2ccc(C3CN(CCC(=O)O)CCO3)cc2)c(Cl)c1
InChIInChI=1S/C21H24ClNO4/c1-15-2-3-17(19(22)12-15)14-27-18-6-4-16(5-7-18)20-13-23(10-11-26-20)9-8-21(24)25/h2-7,12,20H,8-11,13-14H2,1H3,(H,24,25)
InChIKeyDAOBYERMFWTMNQ-UHFFFAOYSA-N
XLogP4.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-[(2-chloro-3-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032676
3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67032565
3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67033149
3-[(2S)-2-[3-[(2-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 124564162
3-[(2R)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564157
3-[(2S)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564158
3-[(2R)-2-[4-(5-oxohexoxy)phenyl]morpholin-4-yl]propanoic acid
CID 124564116
3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 66653953
3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid
CID 51001962
3-[2-[2-methyl-4-[(4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032919
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 51001912

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid (CID 67032360) is 3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid is Cc1ccc(COc2ccc(C3CN(CCC(=O)O)CCO3)cc2)c(Cl)c1.
What is the InChIKey of 3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid?
The InChIKey is DAOBYERMFWTMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-15-2-3-17(19(22)12-15)14-27-18-6-4-16(5-7-18)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-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid?
3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid has a molecular weight of 389.88 g/mol, XLogP of 4.08, 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-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 67032360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).