3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride

C23H29Cl2NO4 — CID 67032565

IUPAC3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
SMILESCCCc1ccc(Cl)c(COc2ccc(C3CN(CCC(=O)O)CCO3)cc2)c1.Cl
InChIInChI=1S/C23H28ClNO4.ClH/c1-2-3-17-4-9-21(24)19(14-17)16-29-20-7-5-18(6-8-20)22-15-25(12-13-28-22)11-10-23(26)27;/h4-9,14,22H,2-3,10-13,15-16H2,1H3,(H,26,27);1H
InChIKeyNGOMDRQNHWJJMW-UHFFFAOYSA-N
MW454.39 g/mol
LogP5.14
Rot. Bonds9

About 3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride

3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride (PubChem CID 67032565) has the molecular formula C23H29Cl2NO4 and a molecular weight of 454.39 g/mol. Its IUPAC name is 3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
PubChem CID67032565
Molecular FormulaC23H29Cl2NO4
Molecular Weight454.39 g/mol
Exact Mass453.15
IUPAC Name3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
SMILESCCCc1ccc(Cl)c(COc2ccc(C3CN(CCC(=O)O)CCO3)cc2)c1.Cl
InChIInChI=1S/C23H28ClNO4.ClH/c1-2-3-17-4-9-21(24)19(14-17)16-29-20-7-5-18(6-8-20)22-15-25(12-13-28-22)11-10-23(26)27;/h4-9,14,22H,2-3,10-13,15-16H2,1H3,(H,26,27);1H
InChIKeyNGOMDRQNHWJJMW-UHFFFAOYSA-N
XLogP5.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67033149
3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032360
3-[2-[4-[(2-chloro-3-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032676
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-[(2S)-2-[3-[(2-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 124564162
3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid
CID 51001962
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[(2R)-2-[4-(5-oxohexoxy)phenyl]morpholin-4-yl]propanoic acid
CID 124564116
3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 51001912
3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 51002165
3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 56597202

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride (CID 67032565) is 3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride is CCCc1ccc(Cl)c(COc2ccc(C3CN(CCC(=O)O)CCO3)cc2)c1.Cl.
What is the InChIKey of 3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The InChIKey is NGOMDRQNHWJJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4.ClH/c1-2-3-17-4-9-21(24)19(14-17)16-29-20-7-5-18(6-8-20)22-15-25(12-13-28-22)11-10-23(26)27;/h4-9,14,22H,2-3,10-13,15-16H2,1H3,(H,26,27);1H.
What are the key properties of 3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride has a molecular weight of 454.39 g/mol, XLogP of 5.14, 9 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-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 67032565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).