3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid

C20H21Cl2NO4 — CID 51001962

IUPAC3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid
SMILESO=C(O)CCN1CCOC(c2ccc(COc3c(Cl)cccc3Cl)cc2)C1
InChIInChI=1S/C20H21Cl2NO4/c21-16-2-1-3-17(22)20(16)27-13-14-4-6-15(7-5-14)18-12-23(10-11-26-18)9-8-19(24)25/h1-7,18H,8-13H2,(H,24,25)
InChIKeyGBHOOJLKXWVVDW-UHFFFAOYSA-N
MW410.30 g/mol
LogP4.42
Rot. Bonds7

About 3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid

3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid (PubChem CID 51001962) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is 3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid
PubChem CID51001962
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid
SMILESO=C(O)CCN1CCOC(c2ccc(COc3c(Cl)cccc3Cl)cc2)C1
InChIInChI=1S/C20H21Cl2NO4/c21-16-2-1-3-17(22)20(16)27-13-14-4-6-15(7-5-14)18-12-23(10-11-26-18)9-8-19(24)25/h1-7,18H,8-13H2,(H,24,25)
InChIKeyGBHOOJLKXWVVDW-UHFFFAOYSA-N
XLogP4.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-phenylmorpholin-4-yl)propanoic acid
CID 119134654
3-[2-[4-[(2-chloro-3-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032676
3-[(2S)-2-[3-[(2-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 124564162
3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 51001912
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid
CID 56599119
3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid
CID 124564163
3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67032565
3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032360
3-[2-(4-naphthalen-1-yloxyphenyl)morpholin-4-yl]propanoic acid
CID 56597204
3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 56597202
tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
CID 66654329

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid (CID 51001962) is 3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid is O=C(O)CCN1CCOC(c2ccc(COc3c(Cl)cccc3Cl)cc2)C1.
What is the InChIKey of 3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid?
The InChIKey is GBHOOJLKXWVVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c21-16-2-1-3-17(22)20(16)27-13-14-4-6-15(7-5-14)18-12-23(10-11-26-18)9-8-19(24)25/h1-7,18H,8-13H2,(H,24,25).
What are the key properties of 3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid?
3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid has a molecular weight of 410.30 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 51001962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).