methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H26F3NO3 — CID 71453843

IUPACmethyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3NO3/c1-15-22(25(33)34-4)23(24-20(31-15)13-26(2,3)14-21(24)32)18-7-5-16(6-8-18)17-9-11-19(12-10-17)27(28,29)30/h5-12,23,31H,13-14H2,1-4H3
InChIKeyHBPBDXCRQNUJKK-UHFFFAOYSA-N
MW469.50 g/mol
LogP6.15
Rot. Bonds3

About methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 71453843) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID71453843
Molecular FormulaC27H26F3NO3
Molecular Weight469.50 g/mol
Exact Mass469.19
IUPAC Namemethyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3NO3/c1-15-22(25(33)34-4)23(24-20(31-15)13-26(2,3)14-21(24)32)18-7-5-16(6-8-18)17-9-11-19(12-10-17)27(28,29)30/h5-12,23,31H,13-14H2,1-4H3
InChIKeyHBPBDXCRQNUJKK-UHFFFAOYSA-N
XLogP6.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 71453843) is methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HBPBDXCRQNUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO3/c1-15-22(25(33)34-4)23(24-20(31-15)13-26(2,3)14-21(24)32)18-7-5-16(6-8-18)17-9-11-19(12-10-17)27(28,29)30/h5-12,23,31H,13-14H2,1-4H3.
What are the key properties of methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 71453843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).