3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride

C20H21Cl3FNO4 — CID 67032572

IUPAC3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCOC(c2ccc(OCc3c(Cl)cccc3Cl)cc2F)C1
InChIInChI=1S/C20H20Cl2FNO4.ClH/c21-16-2-1-3-17(22)15(16)12-28-13-4-5-14(18(23)10-13)19-11-24(8-9-27-19)7-6-20(25)26;/h1-5,10,19H,6-9,11-12H2,(H,25,26);1H
InChIKeySOIPAXHPZMPVGK-UHFFFAOYSA-N
MW464.75 g/mol
LogP4.98
Rot. Bonds7

About 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride

3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride (PubChem CID 67032572) has the molecular formula C20H21Cl3FNO4 and a molecular weight of 464.75 g/mol. Its IUPAC name is 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride
PubChem CID67032572
Molecular FormulaC20H21Cl3FNO4
Molecular Weight464.75 g/mol
Exact Mass463.05
IUPAC Name3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCOC(c2ccc(OCc3c(Cl)cccc3Cl)cc2F)C1
InChIInChI=1S/C20H20Cl2FNO4.ClH/c21-16-2-1-3-17(22)15(16)12-28-13-4-5-14(18(23)10-13)19-11-24(8-9-27-19)7-6-20(25)26;/h1-5,10,19H,6-9,11-12H2,(H,25,26);1H
InChIKeySOIPAXHPZMPVGK-UHFFFAOYSA-N
XLogP4.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.75
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride (CID 67032572) is 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCOC(c2ccc(OCc3c(Cl)cccc3Cl)cc2F)C1.
What is the InChIKey of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The InChIKey is SOIPAXHPZMPVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FNO4.ClH/c21-16-2-1-3-17(22)15(16)12-28-13-4-5-14(18(23)10-13)19-11-24(8-9-27-19)7-6-20(25)26;/h1-5,10,19H,6-9,11-12H2,(H,25,26);1H.
What are the key properties of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride?
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride has a molecular weight of 464.75 g/mol, XLogP of 4.98, 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-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 67032572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).