2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid

C16H16N2O5 — CID 4772523

IUPAC2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid
SMILESN#CC(=Cc1ccccc1OCC(=O)O)C(=O)N1CCOCC1
InChIInChI=1S/C16H16N2O5/c17-10-13(16(21)18-5-7-22-8-6-18)9-12-3-1-2-4-14(12)23-11-15(19)20/h1-4,9H,5-8,11H2,(H,19,20)
InChIKeySVVKHKIUWLQWFN-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.92
Rot. Bonds5

About 2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid

2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid (PubChem CID 4772523) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid
PubChem CID4772523
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid
SMILESN#CC(=Cc1ccccc1OCC(=O)O)C(=O)N1CCOCC1
InChIInChI=1S/C16H16N2O5/c17-10-13(16(21)18-5-7-22-8-6-18)9-12-3-1-2-4-14(12)23-11-15(19)20/h1-4,9H,5-8,11H2,(H,19,20)
InChIKeySVVKHKIUWLQWFN-UHFFFAOYSA-N
XLogP0.92
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 56809771
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
(Z)-3-(2-ethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843804
(Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126098442
(Z)-3-(dibenzylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843721
(E)-3-(furan-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 6293394
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 94591978
2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid
CID 124534190
methyl 2-[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 71669942

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid (CID 4772523) is 2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid is N#CC(=Cc1ccccc1OCC(=O)O)C(=O)N1CCOCC1.
What is the InChIKey of 2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid?
The InChIKey is SVVKHKIUWLQWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c17-10-13(16(21)18-5-7-22-8-6-18)9-12-3-1-2-4-14(12)23-11-15(19)20/h1-4,9H,5-8,11H2,(H,19,20).
What are the key properties of 2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid?
2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid has a molecular weight of 316.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid is sourced from PubChem (CID 4772523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).