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

C28H26F5NO5 — CID 3837140

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

methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3837140) has the molecular formula C28H26F5NO5 and a molecular weight of 551.51 g/mol. Its IUPAC name is methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 3837140
• Molecular Formula: C28H26F5NO5
• Molecular Weight: 551.51 g/mol
• Exact Mass: 551.17
• IUPAC Name: methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(COc2c(F)c(F)c(F)c(F)c2F)c1
• InChI: InChI=1S/C28H26F5NO5/c1-12-18(27(36)38-5)19(20-15(34-12)9-28(2,3)10-16(20)35)13-6-7-17(37-4)14(8-13)11-39-26-24(32)22(30)21(29)23(31)25(26)33/h6-8,19,34H,9-11H2,1-5H3
• InChIKey: ZUKDFYCQTQAUMQ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.51
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3837140) is methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(COc2c(F)c(F)c(F)c(F)c2F)c1.

What is the InChIKey of methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is ZUKDFYCQTQAUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F5NO5/c1-12-18(27(36)38-5)19(20-15(34-12)9-28(2,3)10-16(20)35)13-6-7-17(37-4)14(8-13)11-39-26-24(32)22(30)21(29)23(31)25(26)33/h6-8,19,34H,9-11H2,1-5H3.

What are the key properties of methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 551.51 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3837140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).