3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid

C36H32N2O4 — CID 70013086

About 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid

3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid (PubChem CID 70013086) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid
• PubChem CID: 70013086
• Molecular Formula: C36H32N2O4
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.24
• IUPAC Name: 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid
• SMILES: O=C(Cc1cccc(-c2cccc(C(=O)O)c2)c1)NC(c1ccno1)C1c2ccccc2CCC1Cc1ccccc1
• InChI: InChI=1S/C36H32N2O4/c39-33(22-25-10-6-12-27(21-25)28-13-7-14-30(23-28)36(40)41)38-35(32-18-19-37-42-32)34-29(20-24-8-2-1-3-9-24)17-16-26-11-4-5-15-31(26)34/h1-15,18-19,21,23,29,34-35H,16-17,20,22H2,(H,38,39)(H,40,41)
• InChIKey: SVPLSFAUHGKEEX-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid?

The IUPAC name of 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid (CID 70013086) is 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid.

What is the SMILES notation for 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid?

The canonical SMILES for 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid is O=C(Cc1cccc(-c2cccc(C(=O)O)c2)c1)NC(c1ccno1)C1c2ccccc2CCC1Cc1ccccc1.

What is the InChIKey of 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid?

The InChIKey is SVPLSFAUHGKEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4/c39-33(22-25-10-6-12-27(21-25)28-13-7-14-30(23-28)36(40)41)38-35(32-18-19-37-42-32)34-29(20-24-8-2-1-3-9-24)17-16-26-11-4-5-15-31(26)34/h1-15,18-19,21,23,29,34-35H,16-17,20,22H2,(H,38,39)(H,40,41).

What are the key properties of 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid?

3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid has a molecular weight of 556.66 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid is sourced from PubChem (CID 70013086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).