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

C20H22FNO3 — CID 2847346

IUPACpropan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(F)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H22FNO3/c1-11(2)25-20(24)17-12(3)22-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(21)10-13/h4,6-7,10-11,18,22H,5,8-9H2,1-3H3
InChIKeyURKQMXJOSCKYMA-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.75
Rot. Bonds3

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

propan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2847346) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is propan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2847346
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Namepropan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(F)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H22FNO3/c1-11(2)25-20(24)17-12(3)22-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(21)10-13/h4,6-7,10-11,18,22H,5,8-9H2,1-3H3
InChIKeyURKQMXJOSCKYMA-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2847346) is propan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(F)c2)C2=C(CCCC2=O)N1.
What is the InChIKey of propan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is URKQMXJOSCKYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-11(2)25-20(24)17-12(3)22-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(21)10-13/h4,6-7,10-11,18,22H,5,8-9H2,1-3H3.
What are the key properties of propan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2847346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).