methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate

C60H46O8S2 — CID 134251566

IUPACmethyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccc(C(=O)OC)cc3)c(-c3ccc(-c4sccc4C)cc3)c(-c3ccc(COC=O)cc3)c(-c3ccc(COC=O)cc3)c2-c2ccc(-c3sccc3C)cc2)cc1
InChIInChI=1S/C60H46O8S2/c1-37-29-31-69-57(37)47-21-13-43(14-22-47)53-51(41-9-5-39(6-10-41)33-67-35-61)52(42-11-7-40(8-12-42)34-68-36-62)54(44-15-23-48(24-16-44)58-38(2)30-32-70-58)56(46-19-27-50(28-20-46)60(64)66-4)55(53)45-17-25-49(26-18-45)59(63)65-3/h5-32,35-36H,33-34H2,1-4H3
InChIKeyOUPFJOGVQBQMRS-UHFFFAOYSA-N
MW959.15 g/mol
LogP14.68
Rot. Bonds16

About methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate

methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate (PubChem CID 134251566) has the molecular formula C60H46O8S2 and a molecular weight of 959.15 g/mol. Its IUPAC name is methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate
PubChem CID134251566
Molecular FormulaC60H46O8S2
Molecular Weight959.15 g/mol
Exact Mass958.26
IUPAC Namemethyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccc(C(=O)OC)cc3)c(-c3ccc(-c4sccc4C)cc3)c(-c3ccc(COC=O)cc3)c(-c3ccc(COC=O)cc3)c2-c2ccc(-c3sccc3C)cc2)cc1
InChIInChI=1S/C60H46O8S2/c1-37-29-31-69-57(37)47-21-13-43(14-22-47)53-51(41-9-5-39(6-10-41)33-67-35-61)52(42-11-7-40(8-12-42)34-68-36-62)54(44-15-23-48(24-16-44)58-38(2)30-32-70-58)56(46-19-27-50(28-20-46)60(64)66-4)55(53)45-17-25-49(26-18-45)59(63)65-3/h5-32,35-36H,33-34H2,1-4H3
InChIKeyOUPFJOGVQBQMRS-UHFFFAOYSA-N
XLogP14.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.15
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol)
CID 162200047
2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate
CID 171055410
methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 156624697
methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139141
methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate
CID 11779113
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
methyl 5-(3-methylthiophen-2-yl)-1H-pyrrole-2-carboxylate
CID 141074208
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate (CID 134251566) is methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate is COC(=O)c1ccc(-c2c(-c3ccc(C(=O)OC)cc3)c(-c3ccc(-c4sccc4C)cc3)c(-c3ccc(COC=O)cc3)c(-c3ccc(COC=O)cc3)c2-c2ccc(-c3sccc3C)cc2)cc1.
What is the InChIKey of methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate?
The InChIKey is OUPFJOGVQBQMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46O8S2/c1-37-29-31-69-57(37)47-21-13-43(14-22-47)53-51(41-9-5-39(6-10-41)33-67-35-61)52(42-11-7-40(8-12-42)34-68-36-62)54(44-15-23-48(24-16-44)58-38(2)30-32-70-58)56(46-19-27-50(28-20-46)60(64)66-4)55(53)45-17-25-49(26-18-45)59(63)65-3/h5-32,35-36H,33-34H2,1-4H3.
What are the key properties of methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate?
methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate has a molecular weight of 959.15 g/mol, XLogP of 14.68, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3,6-bis[4-(3-methylthiophen-2-yl)phenyl]phenyl]benzoate is sourced from PubChem (CID 134251566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).