2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

C20H14N2O4 — CID 54725032

IUPAC2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(/C=C/C(=O)c2c(O)c3ccccc3[nH]c2=O)c1
InChIInChI=1S/C20H14N2O4/c21-10-11-26-14-5-3-4-13(12-14)8-9-17(23)18-19(24)15-6-1-2-7-16(15)22-20(18)25/h1-9,12H,11H2,(H2,22,24,25)/b9-8+
InChIKeySEIPQSSFQLKUOB-CMDGGOBGSA-N
MW346.34 g/mol
LogP3.03
Rot. Bonds5

About 2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (PubChem CID 54725032) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
PubChem CID54725032
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(/C=C/C(=O)c2c(O)c3ccccc3[nH]c2=O)c1
InChIInChI=1S/C20H14N2O4/c21-10-11-26-14-5-3-4-13(12-14)8-9-17(23)18-19(24)15-6-1-2-7-16(15)22-20(18)25/h1-9,12H,11H2,(H2,22,24,25)/b9-8+
InChIKeySEIPQSSFQLKUOB-CMDGGOBGSA-N
XLogP3.03
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile with MolForge

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Related Compounds

N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 91160757
4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one
CID 58710107
methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 67348042
2-[3-[(E)-3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 23131894
2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 68676880
methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate
CID 136611320
3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54684783
4-hydroxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 54697499
4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 59008832
2-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 135555991
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]acetonitrile
CID 22668287

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (CID 54725032) is 2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is N#CCOc1cccc(/C=C/C(=O)c2c(O)c3ccccc3[nH]c2=O)c1.
What is the InChIKey of 2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The InChIKey is SEIPQSSFQLKUOB-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H14N2O4/c21-10-11-26-14-5-3-4-13(12-14)8-9-17(23)18-19(24)15-6-1-2-7-16(15)22-20(18)25/h1-9,12H,11H2,(H2,22,24,25)/b9-8+.
What are the key properties of 2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile has a molecular weight of 346.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 54725032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).