2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid

C16H16N2O4 — CID 27128701

IUPAC2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccc(OCC(=O)O)cc1)C(=O)N1CCCC1
InChIInChI=1S/C16H16N2O4/c17-10-13(16(21)18-7-1-2-8-18)9-12-3-5-14(6-4-12)22-11-15(19)20/h3-6,9H,1-2,7-8,11H2,(H,19,20)/b13-9+
InChIKeyRXONFWMBDZWNBN-UKTHLTGXSA-N
MW300.31 g/mol
LogP1.68
Rot. Bonds5

About 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid

2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid (PubChem CID 27128701) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
PubChem CID27128701
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccc(OCC(=O)O)cc1)C(=O)N1CCCC1
InChIInChI=1S/C16H16N2O4/c17-10-13(16(21)18-7-1-2-8-18)9-12-3-5-14(6-4-12)22-11-15(19)20/h3-6,9H,1-2,7-8,11H2,(H,19,20)/b13-9+
InChIKeyRXONFWMBDZWNBN-UKTHLTGXSA-N
XLogP1.68
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 126373493
2-[4-[(E)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 6056242
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126376555
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile
CID 111434203
2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid
CID 124534190

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid (CID 27128701) is 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid is N#C/C(=C\c1ccc(OCC(=O)O)cc1)C(=O)N1CCCC1.
What is the InChIKey of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid?
The InChIKey is RXONFWMBDZWNBN-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H16N2O4/c17-10-13(16(21)18-7-1-2-8-18)9-12-3-5-14(6-4-12)22-11-15(19)20/h3-6,9H,1-2,7-8,11H2,(H,19,20)/b13-9+.
What are the key properties of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid?
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid has a molecular weight of 300.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 27128701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).