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

C27H28FNO3 — CID 2863478

IUPACbutan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(F)cc1
InChIInChI=1S/C27H28FNO3/c1-4-16(2)32-27(31)24-17(3)29-22-14-20(18-8-6-5-7-9-18)15-23(30)26(22)25(24)19-10-12-21(28)13-11-19/h5-13,16,20,25,29H,4,14-15H2,1-3H3
InChIKeyJESQQNXVXJKARR-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.53
Rot. Bonds5

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

butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2863478) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2863478
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Namebutan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(F)cc1
InChIInChI=1S/C27H28FNO3/c1-4-16(2)32-27(31)24-17(3)29-22-14-20(18-8-6-5-7-9-18)15-23(30)26(22)25(24)19-10-12-21(28)13-11-19/h5-13,16,20,25,29H,4,14-15H2,1-3H3
InChIKeyJESQQNXVXJKARR-UHFFFAOYSA-N
XLogP5.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2863478) is butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(F)cc1.
What is the InChIKey of butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JESQQNXVXJKARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-4-16(2)32-27(31)24-17(3)29-22-14-20(18-8-6-5-7-9-18)15-23(30)26(22)25(24)19-10-12-21(28)13-11-19/h5-13,16,20,25,29H,4,14-15H2,1-3H3.
What are the key properties of butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 433.52 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2863478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).