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

C25H30FNO3 — CID 2848372

IUPACcyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H30FNO3/c1-15-21(24(29)30-18-10-5-4-6-11-18)22(16-8-7-9-17(26)12-16)23-19(27-15)13-25(2,3)14-20(23)28/h7-9,12,18,22,27H,4-6,10-11,13-14H2,1-3H3
InChIKeyFYDZUVVIMRFPGR-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.31
Rot. Bonds3

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

cyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2848372) has the molecular formula C25H30FNO3 and a molecular weight of 411.52 g/mol. Its IUPAC name is cyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2848372
Molecular FormulaC25H30FNO3
Molecular Weight411.52 g/mol
Exact Mass411.22
IUPAC Namecyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H30FNO3/c1-15-21(24(29)30-18-10-5-4-6-11-18)22(16-8-7-9-17(26)12-16)23-19(27-15)13-25(2,3)14-20(23)28/h7-9,12,18,22,27H,4-6,10-11,13-14H2,1-3H3
InChIKeyFYDZUVVIMRFPGR-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2848372) is cyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of cyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is FYDZUVVIMRFPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO3/c1-15-21(24(29)30-18-10-5-4-6-11-18)22(16-8-7-9-17(26)12-16)23-19(27-15)13-25(2,3)14-20(23)28/h7-9,12,18,22,27H,4-6,10-11,13-14H2,1-3H3.
What are the key properties of cyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
cyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2848372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).