benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate

C49H40N2O8S — CID 67497144

IUPACbenzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)n(CCCCN4C(=O)c5ccccc5C4=O)c3c2)sc1-c1cccc(O)c1
InChIInChI=1S/C49H40N2O8S/c1-2-58-44(53)29-37-28-43(60-46(37)36-13-10-14-38(52)25-36)45(54)35-22-21-34-26-41(32-17-19-33(20-18-32)49(57)59-30-31-11-4-3-5-12-31)50(42(34)27-35)23-8-9-24-51-47(55)39-15-6-7-16-40(39)48(51)56/h3-7,10-22,25-28,52H,2,8-9,23-24,29-30H2,1H3
InChIKeyZOWKTJGXZNOMAG-UHFFFAOYSA-N
MW816.93 g/mol
LogP9.51
Rot. Bonds15

About benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate

benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate (PubChem CID 67497144) has the molecular formula C49H40N2O8S and a molecular weight of 816.93 g/mol. Its IUPAC name is benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate
PubChem CID67497144
Molecular FormulaC49H40N2O8S
Molecular Weight816.93 g/mol
Exact Mass816.25
IUPAC Namebenzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)n(CCCCN4C(=O)c5ccccc5C4=O)c3c2)sc1-c1cccc(O)c1
InChIInChI=1S/C49H40N2O8S/c1-2-58-44(53)29-37-28-43(60-46(37)36-13-10-14-38(52)25-36)45(54)35-22-21-34-26-41(32-17-19-33(20-18-32)49(57)59-30-31-11-4-3-5-12-31)50(42(34)27-35)23-8-9-24-51-47(55)39-15-6-7-16-40(39)48(51)56/h3-7,10-22,25-28,52H,2,8-9,23-24,29-30H2,1H3
InChIKeyZOWKTJGXZNOMAG-UHFFFAOYSA-N
XLogP9.51
TPSA132.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.93
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate?
The IUPAC name of benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate (CID 67497144) is benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate.
What is the SMILES notation for benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate?
The canonical SMILES for benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate is CCOC(=O)Cc1cc(C(=O)c2ccc3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)n(CCCCN4C(=O)c5ccccc5C4=O)c3c2)sc1-c1cccc(O)c1.
What is the InChIKey of benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate?
The InChIKey is ZOWKTJGXZNOMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2O8S/c1-2-58-44(53)29-37-28-43(60-46(37)36-13-10-14-38(52)25-36)45(54)35-22-21-34-26-41(32-17-19-33(20-18-32)49(57)59-30-31-11-4-3-5-12-31)50(42(34)27-35)23-8-9-24-51-47(55)39-15-6-7-16-40(39)48(51)56/h3-7,10-22,25-28,52H,2,8-9,23-24,29-30H2,1H3.
What are the key properties of benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate?
benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate has a molecular weight of 816.93 g/mol, XLogP of 9.51, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate is sourced from PubChem (CID 67497144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).