ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate

C26H22FNO4 — CID 102347344

IUPACethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C(=O)C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C26H22FNO4/c1-2-32-25(31)26(16-18-9-5-3-6-10-18)21-15-20(27)13-14-22(21)28(24(30)23(26)29)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3/t26-/m0/s1
InChIKeyOUUFFQRBUNSYJI-SANMLTNESA-N
MW431.46 g/mol
LogP3.99
Rot. Bonds6

About ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate

ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate (PubChem CID 102347344) has the molecular formula C26H22FNO4 and a molecular weight of 431.46 g/mol. Its IUPAC name is ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate
PubChem CID102347344
Molecular FormulaC26H22FNO4
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Nameethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C(=O)C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C26H22FNO4/c1-2-32-25(31)26(16-18-9-5-3-6-10-18)21-15-20(27)13-14-22(21)28(24(30)23(26)29)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3/t26-/m0/s1
InChIKeyOUUFFQRBUNSYJI-SANMLTNESA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate?
The IUPAC name of ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate (CID 102347344) is ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate.
What is the SMILES notation for ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate?
The canonical SMILES for ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)C(=O)C(=O)N(Cc2ccccc2)c2ccc(F)cc21.
What is the InChIKey of ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate?
The InChIKey is OUUFFQRBUNSYJI-SANMLTNESA-N. The full InChI is InChI=1S/C26H22FNO4/c1-2-32-25(31)26(16-18-9-5-3-6-10-18)21-15-20(27)13-14-22(21)28(24(30)23(26)29)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3/t26-/m0/s1.
What are the key properties of ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate?
ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-1,4-dibenzyl-6-fluoro-2,3-dioxoquinoline-4-carboxylate is sourced from PubChem (CID 102347344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).