3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid

C31H42N2O4 — CID 91342393

About 3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid

3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid (PubChem CID 91342393) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid
• PubChem CID: 91342393
• Molecular Formula: C31H42N2O4
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.31
• IUPAC Name: 3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid
• SMILES: CCCCCCNC(=O)N1CC(C)Oc2cc(-c3ccc(C4CCC(CCC(=O)O)CC4)cc3)ccc21
• InChI: InChI=1S/C31H42N2O4/c1-3-4-5-6-19-32-31(36)33-21-22(2)37-29-20-27(16-17-28(29)33)26-14-12-25(13-15-26)24-10-7-23(8-11-24)9-18-30(34)35/h12-17,20,22-24H,3-11,18-19,21H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: CZFPNRFLHOOKNH-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid (CID 91342393) is 3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid.

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

The canonical SMILES for 3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid is CCCCCCNC(=O)N1CC(C)Oc2cc(-c3ccc(C4CCC(CCC(=O)O)CC4)cc3)ccc21.

What is the InChIKey of 3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid?

The InChIKey is CZFPNRFLHOOKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-3-4-5-6-19-32-31(36)33-21-22(2)37-29-20-27(16-17-28(29)33)26-14-12-25(13-15-26)24-10-7-23(8-11-24)9-18-30(34)35/h12-17,20,22-24H,3-11,18-19,21H2,1-2H3,(H,32,36)(H,34,35).

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

3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid has a molecular weight of 506.69 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 91342393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).