[4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate

C44H37NO16 — CID 90299968

About [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate

[4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate (PubChem CID 90299968) has the molecular formula C44H37NO16 and a molecular weight of 835.77 g/mol. Its IUPAC name is [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
• PubChem CID: 90299968
• Molecular Formula: C44H37NO16
• Molecular Weight: 835.77 g/mol
• Exact Mass: 835.21
• IUPAC Name: [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
• SMILES: C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(-c3nc4ccc(OC(=O)c5ccc(OC(=O)OCCCCOC(=O)C=C)cc5)cc4c(=O)o3)cc2)cc1
• InChI: InChI=1S/C44H37NO16/c1-3-37(46)53-23-5-7-25-55-43(51)59-32-17-11-29(12-18-32)40(48)57-31-15-9-28(10-16-31)39-45-36-22-21-34(27-35(36)42(50)61-39)58-41(49)30-13-19-33(20-14-30)60-44(52)56-26-8-6-24-54-38(47)4-2/h3-4,9-22,27H,1-2,5-8,23-26H2
• InChIKey: RRQYTMGXPPNDEH-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 219.36 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.77
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?

The IUPAC name of [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate (CID 90299968) is [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate.

What is the SMILES notation for [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?

The canonical SMILES for [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(-c3nc4ccc(OC(=O)c5ccc(OC(=O)OCCCCOC(=O)C=C)cc5)cc4c(=O)o3)cc2)cc1.

What is the InChIKey of [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?

The InChIKey is RRQYTMGXPPNDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37NO16/c1-3-37(46)53-23-5-7-25-55-43(51)59-32-17-11-29(12-18-32)40(48)57-31-15-9-28(10-16-31)39-45-36-22-21-34(27-35(36)42(50)61-39)58-41(49)30-13-19-33(20-14-30)60-44(52)56-26-8-6-24-54-38(47)4-2/h3-4,9-22,27H,1-2,5-8,23-26H2.

What are the key properties of [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?

[4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate has a molecular weight of 835.77 g/mol, XLogP of 7.34, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate is sourced from PubChem (CID 90299968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).