trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid

C28H26N2O4 — CID 67359518

About trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid (PubChem CID 67359518) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 67359518
• Molecular Formula: C28H26N2O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.19
• IUPAC Name: trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc2nc(Nc3ccc(-c4ccc(C(=O)[C@H]5CCCC[C@@H]5C(=O)O)cc4)cc3)oc2c1
• InChI: InChI=1S/C28H26N2O4/c1-17-6-15-24-25(16-17)34-28(30-24)29-21-13-11-19(12-14-21)18-7-9-20(10-8-18)26(31)22-4-2-3-5-23(22)27(32)33/h6-16,22-23H,2-5H2,1H3,(H,29,30)(H,32,33)/t22-,23-/m0/s1
• InChIKey: DATSYCBSXXSTCG-GOTSBHOMSA-N
• XLogP: 6.62
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid (CID 67359518) is trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid is Cc1ccc2nc(Nc3ccc(-c4ccc(C(=O)[C@H]5CCCC[C@@H]5C(=O)O)cc4)cc3)oc2c1.

What is the InChIKey of trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid?

The InChIKey is DATSYCBSXXSTCG-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-17-6-15-24-25(16-17)34-28(30-24)29-21-13-11-19(12-14-21)18-7-9-20(10-8-18)26(31)22-4-2-3-5-23(22)27(32)33/h6-16,22-23H,2-5H2,1H3,(H,29,30)(H,32,33)/t22-,23-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid?

trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67359518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).