[3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid

C28H35NO5 — CID 70080948

About [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid

[3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid (PubChem CID 70080948) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid
• PubChem CID: 70080948
• Molecular Formula: C28H35NO5
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.25
• IUPAC Name: [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid
• SMILES: CCCC1(c2ccccc2CC)CC(O)=C(C(c2cccc(NC(=O)O)c2)C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C28H35NO5/c1-6-15-28(21-14-9-8-11-18(21)7-2)17-22(30)23(25(31)34-28)24(27(3,4)5)19-12-10-13-20(16-19)29-26(32)33/h8-14,16,24,29-30H,6-7,15,17H2,1-5H3,(H,32,33)
• InChIKey: QWSVKJWJENFQKW-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid?

The IUPAC name of [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid (CID 70080948) is [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid.

What is the SMILES notation for [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid?

The canonical SMILES for [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid is CCCC1(c2ccccc2CC)CC(O)=C(C(c2cccc(NC(=O)O)c2)C(C)(C)C)C(=O)O1.

What is the InChIKey of [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid?

The InChIKey is QWSVKJWJENFQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-6-15-28(21-14-9-8-11-18(21)7-2)17-22(30)23(25(31)34-28)24(27(3,4)5)19-12-10-13-20(16-19)29-26(32)33/h8-14,16,24,29-30H,6-7,15,17H2,1-5H3,(H,32,33).

What are the key properties of [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid?

[3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid has a molecular weight of 465.59 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid is sourced from PubChem (CID 70080948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).