[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate

C37H42O10 — CID 59762740

About [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate

[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate (PubChem CID 59762740) has the molecular formula C37H42O10 and a molecular weight of 646.73 g/mol. Its IUPAC name is [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate.

Molecular Properties

• Compound Name: [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
• PubChem CID: 59762740
• Molecular Formula: C37H42O10
• Molecular Weight: 646.73 g/mol
• Exact Mass: 646.28
• IUPAC Name: [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCCCCOCC4(C)COC4)cc3)c(C)c2)cc1
• InChI: InChI=1S/C37H42O10/c1-4-34(38)45-22-8-7-21-43-29-11-9-28(10-12-29)35(39)47-32-17-18-33(27(2)23-32)36(40)46-31-15-13-30(14-16-31)44-20-6-5-19-41-24-37(3)25-42-26-37/h4,9-18,23H,1,5-8,19-22,24-26H2,2-3H3
• InChIKey: YZDQMEFAHMFLFE-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?

The IUPAC name of [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate (CID 59762740) is [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate.

What is the SMILES notation for [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?

The canonical SMILES for [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCCCCOCC4(C)COC4)cc3)c(C)c2)cc1.

What is the InChIKey of [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?

The InChIKey is YZDQMEFAHMFLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42O10/c1-4-34(38)45-22-8-7-21-43-29-11-9-28(10-12-29)35(39)47-32-17-18-33(27(2)23-32)36(40)46-31-15-13-30(14-16-31)44-20-6-5-19-41-24-37(3)25-42-26-37/h4,9-18,23H,1,5-8,19-22,24-26H2,2-3H3.

What are the key properties of [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?

[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate has a molecular weight of 646.73 g/mol, XLogP of 6.53, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 59762740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).