(E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid

C15H17NO5 — CID 126743116

IUPAC(E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid
SMILESCOc1cc(N2CCOCC2)ccc1/C=C/C(=O)C(=O)O
InChIInChI=1S/C15H17NO5/c1-20-14-10-12(16-6-8-21-9-7-16)4-2-11(14)3-5-13(17)15(18)19/h2-5,10H,6-9H2,1H3,(H,18,19)/b5-3+
InChIKeyNSXQQDFLBYHQKY-HWKANZROSA-N
MW291.30 g/mol
LogP1.20
Rot. Bonds5

About (E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid

(E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid (PubChem CID 126743116) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid
PubChem CID126743116
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid
SMILESCOc1cc(N2CCOCC2)ccc1/C=C/C(=O)C(=O)O
InChIInChI=1S/C15H17NO5/c1-20-14-10-12(16-6-8-21-9-7-16)4-2-11(14)3-5-13(17)15(18)19/h2-5,10H,6-9H2,1H3,(H,18,19)/b5-3+
InChIKeyNSXQQDFLBYHQKY-HWKANZROSA-N
XLogP1.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
4-methoxy-6-morpholin-4-ylquinoline-2-carboxylic acid
CID 102942059
methyl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]benzoate
CID 126245259
(E)-3-(2,5-dimethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 170877800
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 76871231
(E)-3-(2-methoxy-5-morpholin-4-ylphenyl)prop-2-en-1-amine
CID 117374281
2-hydroxy-N-[(Z)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]benzamide
CID 6056382
1-(2-methoxy-4-morpholin-4-ylphenyl)-N-(3-methylphenyl)methanimine
CID 126238269
3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4815913
3-(2-methoxy-5-morpholin-4-ylphenyl)propanoic acid
CID 117417021
ethyl 2-[(5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126259769
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11233922

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid (CID 126743116) is (E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid is COc1cc(N2CCOCC2)ccc1/C=C/C(=O)C(=O)O.
What is the InChIKey of (E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid?
The InChIKey is NSXQQDFLBYHQKY-HWKANZROSA-N. The full InChI is InChI=1S/C15H17NO5/c1-20-14-10-12(16-6-8-21-9-7-16)4-2-11(14)3-5-13(17)15(18)19/h2-5,10H,6-9H2,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid?
(E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 126743116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).