2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid

C36H38N2O4 — CID 90711697

About 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid

2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid (PubChem CID 90711697) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid
• PubChem CID: 90711697
• Molecular Formula: C36H38N2O4
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.28
• IUPAC Name: 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid
• SMILES: C=C(C=CC(=CC)c1ccc2c(c1)OCCN2C(=O)Nc1ccccc1-c1ccccc1)C1CCC(CC(=O)O)CC1
• InChI: InChI=1S/C36H38N2O4/c1-3-27(16-13-25(2)28-17-14-26(15-18-28)23-35(39)40)30-19-20-33-34(24-30)42-22-21-38(33)36(41)37-32-12-8-7-11-31(32)29-9-5-4-6-10-29/h3-13,16,19-20,24,26,28H,2,14-15,17-18,21-23H2,1H3,(H,37,41)(H,39,40)
• InChIKey: VZUQJBRSCGSGFE-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid (CID 90711697) is 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid is C=C(C=CC(=CC)c1ccc2c(c1)OCCN2C(=O)Nc1ccccc1-c1ccccc1)C1CCC(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid?

The InChIKey is VZUQJBRSCGSGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-3-27(16-13-25(2)28-17-14-26(15-18-28)23-35(39)40)30-19-20-33-34(24-30)42-22-21-38(33)36(41)37-32-12-8-7-11-31(32)29-9-5-4-6-10-29/h3-13,16,19-20,24,26,28H,2,14-15,17-18,21-23H2,1H3,(H,37,41)(H,39,40).

What are the key properties of 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid?

2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid has a molecular weight of 562.71 g/mol, XLogP of 8.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[4-[(2-phenylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]hepta-1,3,5-trien-2-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 90711697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).