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

C22H25F2NO3 — CID 2872565

IUPACpropyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C22H25F2NO3/c1-5-8-28-21(27)18-12(2)25-16-10-22(3,4)11-17(26)20(16)19(18)13-6-7-14(23)15(24)9-13/h6-7,9,19,25H,5,8,10-11H2,1-4H3
InChIKeyHJEMXWGGIUQZOP-UHFFFAOYSA-N
MW389.44 g/mol
LogP4.52
Rot. Bonds4

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

propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2872565) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2872565
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Namepropyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C22H25F2NO3/c1-5-8-28-21(27)18-12(2)25-16-10-22(3,4)11-17(26)20(16)19(18)13-6-7-14(23)15(24)9-13/h6-7,9,19,25H,5,8,10-11H2,1-4H3
InChIKeyHJEMXWGGIUQZOP-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2872565) is propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)c(F)c1.
What is the InChIKey of propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HJEMXWGGIUQZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-5-8-28-21(27)18-12(2)25-16-10-22(3,4)11-17(26)20(16)19(18)13-6-7-14(23)15(24)9-13/h6-7,9,19,25H,5,8,10-11H2,1-4H3.
What are the key properties of propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2872565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).