2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C29H27NO4 — CID 10551642

About 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 10551642) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 10551642
• Molecular Formula: C29H27NO4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.19
• IUPAC Name: 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: O=C(O)COc1cccc2c1CCC(Cc1coc(C(c3ccccc3)c3ccccc3)n1)C2
• InChI: InChI=1S/C29H27NO4/c31-27(32)19-33-26-13-7-12-23-16-20(14-15-25(23)26)17-24-18-34-29(30-24)28(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18,20,28H,14-17,19H2,(H,31,32)
• InChIKey: WXTXXFHRZCNXIW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 10551642) is 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(Cc1coc(C(c3ccccc3)c3ccccc3)n1)C2.

What is the InChIKey of 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is WXTXXFHRZCNXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c31-27(32)19-33-26-13-7-12-23-16-20(14-15-25(23)26)17-24-18-34-29(30-24)28(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18,20,28H,14-17,19H2,(H,31,32).

What are the key properties of 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 453.54 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 10551642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).