4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one

C20H14N2O4 — CID 58710107

IUPAC4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one
SMILES[C-]#[N+]COc1ccc(/C=C/C(=O)c2c(O)c3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C20H14N2O4/c1-21-12-26-14-9-6-13(7-10-14)8-11-17(23)18-19(24)15-4-2-3-5-16(15)22-20(18)25/h2-11H,12H2,(H2,22,24,25)/b11-8+
InChIKeyZRTXAUINQZIGGB-DHZHZOJOSA-N
MW346.34 g/mol
LogP3.39
Rot. Bonds5

About 4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one

4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one (PubChem CID 58710107) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one
PubChem CID58710107
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one
SMILES[C-]#[N+]COc1ccc(/C=C/C(=O)c2c(O)c3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C20H14N2O4/c1-21-12-26-14-9-6-13(7-10-14)8-11-17(23)18-19(24)15-4-2-3-5-16(15)22-20(18)25/h2-11H,12H2,(H2,22,24,25)/b11-8+
InChIKeyZRTXAUINQZIGGB-DHZHZOJOSA-N
XLogP3.39
TPSA83.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 54725032
4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 59008832
methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 67348042
N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 91160757
4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one
CID 75538876
4-hydroxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 54697499
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
CID 98365776
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
4-phenyl-3-(3-quinolin-7-ylprop-2-enoyl)-1H-quinolin-2-one
CID 3563965
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
CID 6175110
4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 54684670
(E)-3-[4-[[4-(9H-carbazol-1-yl)phenyl]methoxy]phenyl]-1-phenylprop-2-en-1-one
CID 141277164

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one (CID 58710107) is 4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one is [C-]#[N+]COc1ccc(/C=C/C(=O)c2c(O)c3ccccc3[nH]c2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one?
The InChIKey is ZRTXAUINQZIGGB-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H14N2O4/c1-21-12-26-14-9-6-13(7-10-14)8-11-17(23)18-19(24)15-4-2-3-5-16(15)22-20(18)25/h2-11H,12H2,(H2,22,24,25)/b11-8+.
What are the key properties of 4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one?
4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one has a molecular weight of 346.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one is sourced from PubChem (CID 58710107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).