3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid

C26H32N4O3 — CID 68686169

About 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid

3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid (PubChem CID 68686169) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
• PubChem CID: 68686169
• Molecular Formula: C26H32N4O3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.25
• IUPAC Name: 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
• SMILES: Cn1nnnc1C(CC(=O)O)c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C26H32N4O3/c1-25(2)12-13-26(3,4)22-14-17(6-11-21(22)25)16-33-19-9-7-18(8-10-19)20(15-23(31)32)24-27-28-29-30(24)5/h6-11,14,20H,12-13,15-16H2,1-5H3,(H,31,32)
• InChIKey: SHQLJBWFOVVNKR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?

The IUPAC name of 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid (CID 68686169) is 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid is Cn1nnnc1C(CC(=O)O)c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?

The InChIKey is SHQLJBWFOVVNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-25(2)12-13-26(3,4)22-14-17(6-11-21(22)25)16-33-19-9-7-18(8-10-19)20(15-23(31)32)24-27-28-29-30(24)5/h6-11,14,20H,12-13,15-16H2,1-5H3,(H,31,32).

What are the key properties of 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?

3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid has a molecular weight of 448.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 68686169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).