methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate

C68H50N4O6 — CID 147833115

IUPACmethyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1c[nH]c(-c2cccc(-c3cc(-c4ccc(-c5ccc(-c6cc(-c7cccc(-c8c[nH]c(-c9ccccc9Oc9ccccc9)c8)c7)c[nH]6)c(Oc6ccccc6)c5)cc4C(=O)OC)c[nH]3)c2)c1
InChIInChI=1S/C68H50N4O6/c1-75-67(73)57-24-10-9-23-55(57)51-36-61(69-41-51)47-17-14-18-48(32-47)62-37-52(42-70-62)56-29-27-45(33-60(56)68(74)76-2)46-28-30-59(66(38-46)78-54-21-7-4-8-22-54)64-35-50(40-72-64)44-16-13-15-43(31-44)49-34-63(71-39-49)58-25-11-12-26-65(58)77-53-19-5-3-6-20-53/h3-42,69-72H,1-2H3
InChIKeyHRMGVWINJBCYID-UHFFFAOYSA-N
MW1019.17 g/mol
LogP17.16
Rot. Bonds15

About methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate

methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate (PubChem CID 147833115) has the molecular formula C68H50N4O6 and a molecular weight of 1019.17 g/mol. Its IUPAC name is methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate
PubChem CID147833115
Molecular FormulaC68H50N4O6
Molecular Weight1019.17 g/mol
Exact Mass1018.37
IUPAC Namemethyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1c[nH]c(-c2cccc(-c3cc(-c4ccc(-c5ccc(-c6cc(-c7cccc(-c8c[nH]c(-c9ccccc9Oc9ccccc9)c8)c7)c[nH]6)c(Oc6ccccc6)c5)cc4C(=O)OC)c[nH]3)c2)c1
InChIInChI=1S/C68H50N4O6/c1-75-67(73)57-24-10-9-23-55(57)51-36-61(69-41-51)47-17-14-18-48(32-47)62-37-52(42-70-62)56-29-27-45(33-60(56)68(74)76-2)46-28-30-59(66(38-46)78-54-21-7-4-8-22-54)64-35-50(40-72-64)44-16-13-15-43(31-44)49-34-63(71-39-49)58-25-11-12-26-65(58)77-53-19-5-3-6-20-53/h3-42,69-72H,1-2H3
InChIKeyHRMGVWINJBCYID-UHFFFAOYSA-N
XLogP17.16
TPSA134.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.17
LogP ≤ 517.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate?
The IUPAC name of methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate (CID 147833115) is methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate?
The canonical SMILES for methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate is COC(=O)c1ccccc1-c1c[nH]c(-c2cccc(-c3cc(-c4ccc(-c5ccc(-c6cc(-c7cccc(-c8c[nH]c(-c9ccccc9Oc9ccccc9)c8)c7)c[nH]6)c(Oc6ccccc6)c5)cc4C(=O)OC)c[nH]3)c2)c1.
What is the InChIKey of methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate?
The InChIKey is HRMGVWINJBCYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N4O6/c1-75-67(73)57-24-10-9-23-55(57)51-36-61(69-41-51)47-17-14-18-48(32-47)62-37-52(42-70-62)56-29-27-45(33-60(56)68(74)76-2)46-28-30-59(66(38-46)78-54-21-7-4-8-22-54)64-35-50(40-72-64)44-16-13-15-43(31-44)49-34-63(71-39-49)58-25-11-12-26-65(58)77-53-19-5-3-6-20-53/h3-42,69-72H,1-2H3.
What are the key properties of methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate?
methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate has a molecular weight of 1019.17 g/mol, XLogP of 17.16, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate is sourced from PubChem (CID 147833115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).