ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate

C24H22FNO5 — CID 58762928

IUPACethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate
SMILESCCOC(=O)c1cc(C=CC(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C24H22FNO5/c1-4-31-24(28)20-13-17(7-10-21(27)29-2)19-12-16(14-26-22(19)23(20)30-3)11-15-5-8-18(25)9-6-15/h5-10,12-14H,4,11H2,1-3H3
InChIKeyQFGARFGXHYBHOJ-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.34
Rot. Bonds7

About ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate

ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate (PubChem CID 58762928) has the molecular formula C24H22FNO5 and a molecular weight of 423.44 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate
PubChem CID58762928
Molecular FormulaC24H22FNO5
Molecular Weight423.44 g/mol
Exact Mass423.15
IUPAC Nameethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate
SMILESCCOC(=O)c1cc(C=CC(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C24H22FNO5/c1-4-31-24(28)20-13-17(7-10-21(27)29-2)19-12-16(14-26-22(19)23(20)30-3)11-15-5-8-18(25)9-6-15/h5-10,12-14H,4,11H2,1-3H3
InChIKeyQFGARFGXHYBHOJ-UHFFFAOYSA-N
XLogP4.34
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate (CID 58762928) is ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate is CCOC(=O)c1cc(C=CC(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1OC.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate?
The InChIKey is QFGARFGXHYBHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5/c1-4-31-24(28)20-13-17(7-10-21(27)29-2)19-12-16(14-26-22(19)23(20)30-3)11-15-5-8-18(25)9-6-15/h5-10,12-14H,4,11H2,1-3H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate?
ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate is sourced from PubChem (CID 58762928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).