2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate

C38H30O10 — CID 123454697

About 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate

2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate (PubChem CID 123454697) has the molecular formula C38H30O10 and a molecular weight of 646.65 g/mol. Its IUPAC name is 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate.

Molecular Properties

• Compound Name: 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate
• PubChem CID: 123454697
• Molecular Formula: C38H30O10
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.18
• IUPAC Name: 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate
• SMILES: C=CC(=O)Oc1ccc(C#Cc2cc(OC(=O)C(=C)C)c(C=COC(=O)c3ccc(OC(=O)C=C)cc3)c(OC(=O)C(=C)C)c2C)cc1
• InChI: InChI=1S/C38H30O10/c1-8-33(39)45-29-16-11-26(12-17-29)10-13-28-22-32(47-36(41)23(3)4)31(35(25(28)7)48-37(42)24(5)6)20-21-44-38(43)27-14-18-30(19-15-27)46-34(40)9-2/h8-9,11-12,14-22H,1-3,5H2,4,6-7H3
• InChIKey: WITSVQKFDNKGRZ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate?

The IUPAC name of 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate (CID 123454697) is 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate.

What is the SMILES notation for 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate?

The canonical SMILES for 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccc(C#Cc2cc(OC(=O)C(=C)C)c(C=COC(=O)c3ccc(OC(=O)C=C)cc3)c(OC(=O)C(=C)C)c2C)cc1.

What is the InChIKey of 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate?

The InChIKey is WITSVQKFDNKGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O10/c1-8-33(39)45-29-16-11-26(12-17-29)10-13-28-22-32(47-36(41)23(3)4)31(35(25(28)7)48-37(42)24(5)6)20-21-44-38(43)27-14-18-30(19-15-27)46-34(40)9-2/h8-9,11-12,14-22H,1-3,5H2,4,6-7H3.

What are the key properties of 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate?

2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate has a molecular weight of 646.65 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 123454697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).