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

C28H28FNO3 — CID 3131404

IUPACcyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2ccc(F)cc2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C28H28FNO3/c1-17-25(28(32)33-22-9-5-6-10-22)26(19-11-13-21(29)14-12-19)27-23(30-17)15-20(16-24(27)31)18-7-3-2-4-8-18/h2-4,7-8,11-14,20,22,26,30H,5-6,9-10,15-16H2,1H3
InChIKeyYROSDODVBIPNCI-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.67
Rot. Bonds4

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

cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3131404) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3131404
Molecular FormulaC28H28FNO3
Molecular Weight445.53 g/mol
Exact Mass445.21
IUPAC Namecyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2ccc(F)cc2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C28H28FNO3/c1-17-25(28(32)33-22-9-5-6-10-22)26(19-11-13-21(29)14-12-19)27-23(30-17)15-20(16-24(27)31)18-7-3-2-4-8-18/h2-4,7-8,11-14,20,22,26,30H,5-6,9-10,15-16H2,1H3
InChIKeyYROSDODVBIPNCI-UHFFFAOYSA-N
XLogP5.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3131404) is cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)C(c2ccc(F)cc2)C2=C(CC(c3ccccc3)CC2=O)N1.
What is the InChIKey of cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is YROSDODVBIPNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO3/c1-17-25(28(32)33-22-9-5-6-10-22)26(19-11-13-21(29)14-12-19)27-23(30-17)15-20(16-24(27)31)18-7-3-2-4-8-18/h2-4,7-8,11-14,20,22,26,30H,5-6,9-10,15-16H2,1H3.
What are the key properties of cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 445.53 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3131404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).