ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C22H26FNO3 — CID 3551058

IUPACethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1F
InChIInChI=1S/C22H26FNO3/c1-5-15-20(21(26)27-6-2)18(13-9-7-8-10-14(13)23)19-16(24-15)11-22(3,4)12-17(19)25/h7-10,18,24H,5-6,11-12H2,1-4H3
InChIKeyNYHZUHVMPGLOBH-UHFFFAOYSA-N
MW371.45 g/mol
LogP4.38
Rot. Bonds4

About ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3551058) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3551058
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Nameethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1F
InChIInChI=1S/C22H26FNO3/c1-5-15-20(21(26)27-6-2)18(13-9-7-8-10-14(13)23)19-16(24-15)11-22(3,4)12-17(19)25/h7-10,18,24H,5-6,11-12H2,1-4H3
InChIKeyNYHZUHVMPGLOBH-UHFFFAOYSA-N
XLogP4.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3551058) is ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1F.
What is the InChIKey of ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NYHZUHVMPGLOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-5-15-20(21(26)27-6-2)18(13-9-7-8-10-14(13)23)19-16(24-15)11-22(3,4)12-17(19)25/h7-10,18,24H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 371.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3551058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).