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

C20H22FNO3 — CID 46906759

IUPACethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
SMILESCCOC(=O)C1=CC(c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C20H22FNO3/c1-4-25-19(24)15-9-14(12-5-7-13(21)8-6-12)18-16(22-15)10-20(2,3)11-17(18)23/h5-9,14,22H,4,10-11H2,1-3H3
InChIKeyDIIWVXJQQDQUHB-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.60
Rot. Bonds3

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

ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate (PubChem CID 46906759) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
PubChem CID46906759
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Nameethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
SMILESCCOC(=O)C1=CC(c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C20H22FNO3/c1-4-25-19(24)15-9-14(12-5-7-13(21)8-6-12)18-16(22-15)10-20(2,3)11-17(18)23/h5-9,14,22H,4,10-11H2,1-3H3
InChIKeyDIIWVXJQQDQUHB-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate (CID 46906759) is ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate is CCOC(=O)C1=CC(c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate?
The InChIKey is DIIWVXJQQDQUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-4-25-19(24)15-9-14(12-5-7-13(21)8-6-12)18-16(22-15)10-20(2,3)11-17(18)23/h5-9,14,22H,4,10-11H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate?
ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 46906759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).