[2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C41H35NO12 — CID 90299965

About [2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 90299965) has the molecular formula C41H35NO12 and a molecular weight of 733.73 g/mol. Its IUPAC name is [2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

• Compound Name: [2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
• PubChem CID: 90299965
• Molecular Formula: C41H35NO12
• Molecular Weight: 733.73 g/mol
• Exact Mass: 733.22
• IUPAC Name: [2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
• SMILES: C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3nc(-c4ccc(OC(=O)c5ccc(OCCCOC(=O)C=C)cc5)c(C)c4)oc(=O)c3c2)cc1
• InChI: InChI=1S/C41H35NO12/c1-4-36(43)50-22-6-20-48-30-13-8-27(9-14-30)39(45)52-32-17-18-34-33(25-32)41(47)54-38(42-34)29-12-19-35(26(3)24-29)53-40(46)28-10-15-31(16-11-28)49-21-7-23-51-37(44)5-2/h4-5,8-19,24-25H,1-2,6-7,20-23H2,3H3
• InChIKey: IHPWVZASSBIRBR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 166.76 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.73
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 90299965) is [2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

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

The canonical SMILES for [2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3nc(-c4ccc(OC(=O)c5ccc(OCCCOC(=O)C=C)cc5)c(C)c4)oc(=O)c3c2)cc1.

What is the InChIKey of [2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?

The InChIKey is IHPWVZASSBIRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35NO12/c1-4-36(43)50-22-6-20-48-30-13-8-27(9-14-30)39(45)52-32-17-18-34-33(25-32)41(47)54-38(42-34)29-12-19-35(26(3)24-29)53-40(46)28-10-15-31(16-11-28)49-21-7-23-51-37(44)5-2/h4-5,8-19,24-25H,1-2,6-7,20-23H2,3H3.

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

[2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 733.73 g/mol, XLogP of 6.60, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 90299965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).