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

C30H33N5O5 — CID 4749447

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

ethyl 4-[3-methoxy-4-[(1-phenyltetrazol-5-yl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 4749447) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is ethyl 4-[3-methoxy-4-[(1-phenyltetrazol-5-yl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-methoxy-4-[(1-phenyltetrazol-5-yl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 4749447
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: ethyl 4-[3-methoxy-4-[(1-phenyltetrazol-5-yl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2nnnn2-c2ccccc2)c(OC)c1
• InChI: InChI=1S/C30H33N5O5/c1-6-39-29(37)26-18(2)31-21-15-30(3,4)16-22(36)28(21)27(26)19-12-13-23(24(14-19)38-5)40-17-25-32-33-34-35(25)20-10-8-7-9-11-20/h7-14,27,31H,6,15-17H2,1-5H3
• InChIKey: LBDFQRONKBBONX-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-methoxy-4-[(1-phenyltetrazol-5-yl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 4749447) is ethyl 4-[3-methoxy-4-[(1-phenyltetrazol-5-yl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

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

The canonical SMILES for ethyl 4-[3-methoxy-4-[(1-phenyltetrazol-5-yl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2nnnn2-c2ccccc2)c(OC)c1.

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

The InChIKey is LBDFQRONKBBONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-6-39-29(37)26-18(2)31-21-15-30(3,4)16-22(36)28(21)27(26)19-12-13-23(24(14-19)38-5)40-17-25-32-33-34-35(25)20-10-8-7-9-11-20/h7-14,27,31H,6,15-17H2,1-5H3.

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

ethyl 4-[3-methoxy-4-[(1-phenyltetrazol-5-yl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-methoxy-4-[(1-phenyltetrazol-5-yl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4749447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).