6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C22H23ClFNO5 — CID 53436960

IUPAC6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC)C2c1c(F)cccc1Cl
InChIInChI=1S/C22H23ClFNO5/c1-5-30-22(28)15-10(2)9-14-18(20(15)26)19(16(11(3)25-14)21(27)29-4)17-12(23)7-6-8-13(17)24/h6-8,10,15,19,25H,5,9H2,1-4H3
InChIKeyQYWBMLZOGDOEDT-UHFFFAOYSA-N
MW435.88 g/mol
LogP3.66
Rot. Bonds4

About 6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 53436960) has the molecular formula C22H23ClFNO5 and a molecular weight of 435.88 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID53436960
Molecular FormulaC22H23ClFNO5
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC)C2c1c(F)cccc1Cl
InChIInChI=1S/C22H23ClFNO5/c1-5-30-22(28)15-10(2)9-14-18(20(15)26)19(16(11(3)25-14)21(27)29-4)17-12(23)7-6-8-13(17)24/h6-8,10,15,19,25H,5,9H2,1-4H3
InChIKeyQYWBMLZOGDOEDT-UHFFFAOYSA-N
XLogP3.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 53436960) is 6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC)C2c1c(F)cccc1Cl.
What is the InChIKey of 6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is QYWBMLZOGDOEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO5/c1-5-30-22(28)15-10(2)9-14-18(20(15)26)19(16(11(3)25-14)21(27)29-4)17-12(23)7-6-8-13(17)24/h6-8,10,15,19,25H,5,9H2,1-4H3.
What are the key properties of 6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 435.88 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 53436960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).