methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate

C50H38O14S — CID 20716999

About methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate

methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate (PubChem CID 20716999) has the molecular formula C50H38O14S and a molecular weight of 894.91 g/mol. Its IUPAC name is methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate
• PubChem CID: 20716999
• Molecular Formula: C50H38O14S
• Molecular Weight: 894.91 g/mol
• Exact Mass: 894.20
• IUPAC Name: methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate
• SMILES: C=CC(=O)OCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC)cc3Sc3cc(C(=O)OC)ccc3OC(=O)c3ccc(-c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C50H38O14S/c1-5-45(51)61-29-59-39-21-15-33(16-22-39)31-7-11-35(12-8-31)49(55)63-41-25-19-37(47(53)57-3)27-43(41)65-44-28-38(48(54)58-4)20-26-42(44)64-50(56)36-13-9-32(10-14-36)34-17-23-40(24-18-34)60-30-62-46(52)6-2/h5-28H,1-2,29-30H2,3-4H3
• InChIKey: XVFQWOKTFXCZKB-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 176.26 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.91
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate?

The IUPAC name of methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate (CID 20716999) is methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate.

What is the SMILES notation for methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate?

The canonical SMILES for methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate is C=CC(=O)OCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC)cc3Sc3cc(C(=O)OC)ccc3OC(=O)c3ccc(-c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)cc1.

What is the InChIKey of methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate?

The InChIKey is XVFQWOKTFXCZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38O14S/c1-5-45(51)61-29-59-39-21-15-33(16-22-39)31-7-11-35(12-8-31)49(55)63-41-25-19-37(47(53)57-3)27-43(41)65-44-28-38(48(54)58-4)20-26-42(44)64-50(56)36-13-9-32(10-14-36)34-17-23-40(24-18-34)60-30-62-46(52)6-2/h5-28H,1-2,29-30H2,3-4H3.

What are the key properties of methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate?

methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate has a molecular weight of 894.91 g/mol, XLogP of 9.31, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate is sourced from PubChem (CID 20716999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).