3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid

C18H18N2O4 — CID 22317413

IUPAC3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cccc(-c2ccnc(N3CCOCC3)c2)c1
InChIInChI=1S/C18H18N2O4/c21-16(12-18(22)23)15-3-1-2-13(10-15)14-4-5-19-17(11-14)20-6-8-24-9-7-20/h1-5,10-11H,6-9,12H2,(H,22,23)
InChIKeyMBYKASJEGCTLOL-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.24
Rot. Bonds5

About 3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid

3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid (PubChem CID 22317413) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid
PubChem CID22317413
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cccc(-c2ccnc(N3CCOCC3)c2)c1
InChIInChI=1S/C18H18N2O4/c21-16(12-18(22)23)15-3-1-2-13(10-15)14-4-5-19-17(11-14)20-6-8-24-9-7-20/h1-5,10-11H,6-9,12H2,(H,22,23)
InChIKeyMBYKASJEGCTLOL-UHFFFAOYSA-N
XLogP2.24
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Oxo-1-[(4-phenylphenyl)methyl]-1,8-naphthyridine-3-carboxylic acid
CID 46885780
Phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9104185
(2E)-6-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 171618207
(2E)-7-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 171618224
6-Fluoro-1-(2-hydroxyethyl)-4-oxo-7-(pyridin-4-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 44289059
3-[[2-[2-(2-Amino-4-pyridinyl)ethyl]morpholin-4-yl]methyl]benzoic acid
CID 110113863
4-[[2-[2-(2-Amino-4-pyridinyl)ethyl]morpholin-4-yl]methyl]benzoic acid
CID 110113864
3-(6-Morpholin-4-yl-3-pyridinyl)benzaldehyde
CID 46208528
[3-(6-Morpholin-4-yl-3-pyridinyl)phenyl]-piperidin-1-ylmethanone
CID 50846241
2-(4-Fluorophenyl)-1-(6-morpholin-4-yl-3-pyridinyl)ethanone
CID 11231872
Ethyl 6-fluoro-1-(2-hydroxyethyl)-4-oxo-7-pyridin-4-yl-1,8-naphthyridine-3-carboxylate
CID 13309025
8-Fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24968150

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid (CID 22317413) is 3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid is O=C(O)CC(=O)c1cccc(-c2ccnc(N3CCOCC3)c2)c1.
What is the InChIKey of 3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid?
The InChIKey is MBYKASJEGCTLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-16(12-18(22)23)15-3-1-2-13(10-15)14-4-5-19-17(11-14)20-6-8-24-9-7-20/h1-5,10-11H,6-9,12H2,(H,22,23).
What are the key properties of 3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid?
3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 22317413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).