2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C37H36O10 — CID 118975565

About 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 118975565) has the molecular formula C37H36O10 and a molecular weight of 640.68 g/mol. Its IUPAC name is 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 118975565
• Molecular Formula: C37H36O10
• Molecular Weight: 640.68 g/mol
• Exact Mass: 640.23
• IUPAC Name: 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(-c2cc(OC(=O)C(=C)C)c(-c3ccc(OC(=O)C(=C)C)cc3OC)cc2OC(=O)C(=C)C)cc1
• InChI: InChI=1S/C37H36O10/c1-21(2)34(38)44-17-16-43-26-12-10-25(11-13-26)29-19-33(47-37(41)24(7)8)30(20-32(29)46-36(40)23(5)6)28-15-14-27(18-31(28)42-9)45-35(39)22(3)4/h10-15,18-20H,1,3,5,7,16-17H2,2,4,6,8-9H3
• InChIKey: KZNJWQVXLZLEIS-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.68
LogP ≤ 5	6.97
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 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 118975565) is 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2cc(OC(=O)C(=C)C)c(-c3ccc(OC(=O)C(=C)C)cc3OC)cc2OC(=O)C(=C)C)cc1.

What is the InChIKey of 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is KZNJWQVXLZLEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O10/c1-21(2)34(38)44-17-16-43-26-12-10-25(11-13-26)29-19-33(47-37(41)24(7)8)30(20-32(29)46-36(40)23(5)6)28-15-14-27(18-31(28)42-9)45-35(39)22(3)4/h10-15,18-20H,1,3,5,7,16-17H2,2,4,6,8-9H3.

What are the key properties of 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 640.68 g/mol, XLogP of 6.97, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118975565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).