2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid

C32H27NO7 — CID 10280337

About 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid

2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid (PubChem CID 10280337) has the molecular formula C32H27NO7 and a molecular weight of 537.57 g/mol. Its IUPAC name is 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid
• PubChem CID: 10280337
• Molecular Formula: C32H27NO7
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid
• SMILES: O=C(O)c1cc(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)c(C(=O)O)cc1O
• InChI: InChI=1S/C32H27NO7/c34-29-18-26(31(36)37)25(17-27(29)32(38)39)30(35)33(28-15-7-10-21-9-4-5-14-24(21)28)19-20-8-6-13-23(16-20)40-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,28,34H,7,10,15,19H2,(H,36,37)(H,38,39)/t28-/m0/s1
• InChIKey: YOSHKXYCEXNHDX-NDEPHWFRSA-N
• XLogP: 6.30
• TPSA: 124.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid?

The IUPAC name of 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid (CID 10280337) is 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid.

What is the SMILES notation for 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid?

The canonical SMILES for 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid is O=C(O)c1cc(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)c(C(=O)O)cc1O.

What is the InChIKey of 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid?

The InChIKey is YOSHKXYCEXNHDX-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H27NO7/c34-29-18-26(31(36)37)25(17-27(29)32(38)39)30(35)33(28-15-7-10-21-9-4-5-14-24(21)28)19-20-8-6-13-23(16-20)40-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,28,34H,7,10,15,19H2,(H,36,37)(H,38,39)/t28-/m0/s1.

What are the key properties of 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid?

2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid has a molecular weight of 537.57 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid is sourced from PubChem (CID 10280337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).