(E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one

C22H20FNO4 — CID 142873053

IUPAC(E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one
SMILESCOOc1cc(/C=C/C(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C22H20FNO4/c1-14(25)4-7-17-12-20(28-27-3)22(26-2)21-19(17)11-16(13-24-21)10-15-5-8-18(23)9-6-15/h4-9,11-13H,10H2,1-3H3/b7-4+
InChIKeyCPHFKBSVGAVHJG-QPJJXVBHSA-N
MW381.40 g/mol
LogP4.52
Rot. Bonds7

About (E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one

(E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one (PubChem CID 142873053) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is (E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one
PubChem CID142873053
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Name(E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one
SMILESCOOc1cc(/C=C/C(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C22H20FNO4/c1-14(25)4-7-17-12-20(28-27-3)22(26-2)21-19(17)11-16(13-24-21)10-15-5-8-18(23)9-6-15/h4-9,11-13H,10H2,1-3H3/b7-4+
InChIKeyCPHFKBSVGAVHJG-QPJJXVBHSA-N
XLogP4.52
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal
CID 89187554
[5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate
CID 58762964
3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate
CID 159064342
7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 58762886
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylic acid
CID 58763105
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxy-N-methylquinoline-7-carboxamide
CID 71056445
ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
CID 142873059
5-acetyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carbaldehyde
CID 89187490
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 89053438
methyl 5-acetamido-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
CID 10384451
dimethyl 3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-5,7-dicarboxylate
CID 59696253

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one (CID 142873053) is (E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one is COOc1cc(/C=C/C(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.
What is the InChIKey of (E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one?
The InChIKey is CPHFKBSVGAVHJG-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H20FNO4/c1-14(25)4-7-17-12-20(28-27-3)22(26-2)21-19(17)11-16(13-24-21)10-15-5-8-18(23)9-6-15/h4-9,11-13H,10H2,1-3H3/b7-4+.
What are the key properties of (E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one?
(E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one has a molecular weight of 381.40 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one is sourced from PubChem (CID 142873053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).