[3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate

C82H98N2O18 — CID 158483728

About [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate

[3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate (PubChem CID 158483728) has the molecular formula C82H98N2O18 and a molecular weight of 1399.68 g/mol. Its IUPAC name is [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate.

Molecular Properties

• Compound Name: [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate
• PubChem CID: 158483728
• Molecular Formula: C82H98N2O18
• Molecular Weight: 1399.68 g/mol
• Exact Mass: 1398.68
• IUPAC Name: [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OCCCCCCCCOC(=O)C=C)cc3)cc2C)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2C)cc1
• InChI: InChI=1S/C43H53NO9.C39H45NO9/c1-4-40(45)51-30-16-12-8-6-10-14-28-49-36-22-18-34(19-23-36)42(47)44-39-27-26-38(32-33(39)3)53-43(48)35-20-24-37(25-21-35)50-29-15-11-7-9-13-17-31-52-41(46)5-2;1-4-36(41)47-26-12-8-6-10-24-45-32-18-14-30(15-19-32)38(43)40-35-23-22-34(28-29(35)3)49-39(44)31-16-20-33(21-17-31)46-25-11-7-9-13-27-48-37(42)5-2/h4-5,18-27,32H,1-2,6-17,28-31H2,3H3,(H,44,47);4-5,14-23,28H,1-2,6-13,24-27H2,3H3,(H,40,43)
• InChIKey: HHVHLOYVECGHTI-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 252.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 48
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.68
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate?

The IUPAC name of [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate (CID 158483728) is [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate.

What is the SMILES notation for [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate?

The canonical SMILES for [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate is C=CC(=O)OCCCCCCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OCCCCCCCCOC(=O)C=C)cc3)cc2C)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2C)cc1.

What is the InChIKey of [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate?

The InChIKey is HHVHLOYVECGHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53NO9.C39H45NO9/c1-4-40(45)51-30-16-12-8-6-10-14-28-49-36-22-18-34(19-23-36)42(47)44-39-27-26-38(32-33(39)3)53-43(48)35-20-24-37(25-21-35)50-29-15-11-7-9-13-17-31-52-41(46)5-2;1-4-36(41)47-26-12-8-6-10-24-45-32-18-14-30(15-19-32)38(43)40-35-23-22-34(28-29(35)3)49-39(44)31-16-20-33(21-17-31)46-25-11-7-9-13-27-48-37(42)5-2/h4-5,18-27,32H,1-2,6-17,28-31H2,3H3,(H,44,47);4-5,14-23,28H,1-2,6-13,24-27H2,3H3,(H,40,43).

What are the key properties of [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate?

[3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate has a molecular weight of 1399.68 g/mol, XLogP of 17.17, 48 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate is sourced from PubChem (CID 158483728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).