3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid

C19H25NO4 — CID 51002386

IUPAC3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid
SMILESC#CCCCCOc1ccc(C2CN(CCC(=O)O)CCO2)cc1
InChIInChI=1S/C19H25NO4/c1-2-3-4-5-13-23-17-8-6-16(7-9-17)18-15-20(12-14-24-18)11-10-19(21)22/h1,6-9,18H,3-5,10-15H2,(H,21,22)
InChIKeyMDBRWWNRXGFVNQ-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.72
Rot. Bonds9

About 3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid

3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid (PubChem CID 51002386) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid
PubChem CID51002386
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid
SMILESC#CCCCCOc1ccc(C2CN(CCC(=O)O)CCO2)cc1
InChIInChI=1S/C19H25NO4/c1-2-3-4-5-13-23-17-8-6-16(7-9-17)18-15-20(12-14-24-18)11-10-19(21)22/h1,6-9,18H,3-5,10-15H2,(H,21,22)
InChIKeyMDBRWWNRXGFVNQ-UHFFFAOYSA-N
XLogP2.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(2R)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564157
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 56597202
3-(2-phenylmorpholin-4-yl)propanoic acid
CID 119134654
3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032568
3-[2-[4-(2-methoxyphenoxy)phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 66653995
3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid
CID 56599119
3-[2-[4-[(2-chloro-3-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032676
3-[2-[4-[3-(4-chlorophenyl)propoxy]phenyl]morpholin-4-yl]propanoyl chloride
CID 142765989
3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032360

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid (CID 51002386) is 3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid is C#CCCCCOc1ccc(C2CN(CCC(=O)O)CCO2)cc1.
What is the InChIKey of 3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid?
The InChIKey is MDBRWWNRXGFVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-3-4-5-13-23-17-8-6-16(7-9-17)18-15-20(12-14-24-18)11-10-19(21)22/h1,6-9,18H,3-5,10-15H2,(H,21,22).
What are the key properties of 3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid?
3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid is sourced from PubChem (CID 51002386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).