propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H28FNO4 — CID 2863485

IUPACpropyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C1c1cccc(F)c1
InChIInChI=1S/C27H28FNO4/c1-4-12-33-27(31)24-16(2)29-22-14-19(17-8-10-21(32-3)11-9-17)15-23(30)26(22)25(24)18-6-5-7-20(28)13-18/h5-11,13,19,25,29H,4,12,14-15H2,1-3H3
InChIKeyBJAQRJZBQYOTIL-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.15
Rot. Bonds6

About propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2863485) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2863485
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Namepropyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C1c1cccc(F)c1
InChIInChI=1S/C27H28FNO4/c1-4-12-33-27(31)24-16(2)29-22-14-19(17-8-10-21(32-3)11-9-17)15-23(30)26(22)25(24)18-6-5-7-20(28)13-18/h5-11,13,19,25,29H,4,12,14-15H2,1-3H3
InChIKeyBJAQRJZBQYOTIL-UHFFFAOYSA-N
XLogP5.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2863485) is propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C1c1cccc(F)c1.
What is the InChIKey of propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is BJAQRJZBQYOTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-4-12-33-27(31)24-16(2)29-22-14-19(17-8-10-21(32-3)11-9-17)15-23(30)26(22)25(24)18-6-5-7-20(28)13-18/h5-11,13,19,25,29H,4,12,14-15H2,1-3H3.
What are the key properties of propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 449.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2863485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).