2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C32H36N2O4 — CID 58064510

About 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064510) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 58064510
• Molecular Formula: C32H36N2O4
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.27
• IUPAC Name: 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
• SMILES: CCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1
• InChI: InChI=1S/C32H36N2O4/c1-2-6-28-21-34(32(37)33-27-7-4-3-5-8-27)29-18-17-26(20-30(29)38-28)25-15-13-24(14-16-25)23-11-9-22(10-12-23)19-31(35)36/h3-5,7-8,13-18,20,22-23,28H,2,6,9-12,19,21H2,1H3,(H,33,37)(H,35,36)
• InChIKey: LJQZGCMBQLQURX-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064510) is 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is CCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1.

What is the InChIKey of 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?

The InChIKey is LJQZGCMBQLQURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-2-6-28-21-34(32(37)33-27-7-4-3-5-8-27)29-18-17-26(20-30(29)38-28)25-15-13-24(14-16-25)23-11-9-22(10-12-23)19-31(35)36/h3-5,7-8,13-18,20,22-23,28H,2,6,9-12,19,21H2,1H3,(H,33,37)(H,35,36).

What are the key properties of 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 512.65 g/mol, XLogP of 7.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).