[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate

C53H53N3O10S — CID 122417020

About [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate

[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate (PubChem CID 122417020) has the molecular formula C53H53N3O10S and a molecular weight of 924.08 g/mol. Its IUPAC name is [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

• Compound Name: [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate
• PubChem CID: 122417020
• Molecular Formula: C53H53N3O10S
• Molecular Weight: 924.08 g/mol
• Exact Mass: 923.35
• IUPAC Name: [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate
• SMILES: C=CC(=O)OC(C)(C)COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)cc3)cc2/C=N/Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
• InChI: InChI=1S/C53H53N3O10S/c1-9-46(57)65-52(5,6)33-51(3,4)64-43-24-20-37(21-25-43)48(59)61-28-27-35-15-26-45(63-49(60)38-18-22-42(23-19-38)62-34-53(7,8)66-47(58)10-2)41(29-35)31-54-56-50-55-44(32-67-50)40-17-16-36-13-11-12-14-39(36)30-40/h9-26,29-32H,1-2,27-28,33-34H2,3-8H3,(H,55,56)/b54-31+
• InChIKey: KGGJXZUCBUGBFW-GKWAPGHLSA-N
• XLogP: 10.97
• TPSA: 160.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.08
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate?

The IUPAC name of [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate (CID 122417020) is [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate.

What is the SMILES notation for [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate?

The canonical SMILES for [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OC(C)(C)COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)cc3)cc2/C=N/Nc2nc(-c3ccc4ccccc4c3)cs2)cc1.

What is the InChIKey of [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate?

The InChIKey is KGGJXZUCBUGBFW-GKWAPGHLSA-N. The full InChI is InChI=1S/C53H53N3O10S/c1-9-46(57)65-52(5,6)33-51(3,4)64-43-24-20-37(21-25-43)48(59)61-28-27-35-15-26-45(63-49(60)38-18-22-42(23-19-38)62-34-53(7,8)66-47(58)10-2)41(29-35)31-54-56-50-55-44(32-67-50)40-17-16-36-13-11-12-14-39(36)30-40/h9-26,29-32H,1-2,27-28,33-34H2,3-8H3,(H,55,56)/b54-31+.

What are the key properties of [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate?

[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 924.08 g/mol, XLogP of 10.97, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-(2-methyl-2-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 122417020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).