4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid

C55H47N5O8 — CID 101056751

IUPAC4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid
SMILESCOC(=O)c1ccc(C(c2ccc[nH]2)c2ccc(C(c3ccc(C(=O)OC)cc3)c3ccc(C(c4ccc(C(=O)OC)cc4)c4ccc(C(c5ccc(C(=O)O)cc5)c5ccc[nH]5)[nH]4)[nH]3)[nH]2)cc1
InChIInChI=1S/C55H47N5O8/c1-66-53(63)37-18-10-33(11-19-37)49(41-7-5-31-57-41)43-25-27-45(59-43)51(35-14-22-39(23-15-35)55(65)68-3)47-29-28-46(60-47)50(34-12-20-38(21-13-34)54(64)67-2)44-26-24-42(58-44)48(40-6-4-30-56-40)32-8-16-36(17-9-32)52(61)62/h4-31,48-51,56-60H,1-3H3,(H,61,62)
InChIKeyUFXORTFWXWTZHC-UHFFFAOYSA-N
MW906.01 g/mol
LogP10.11
Rot. Bonds16

About 4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid

4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid (PubChem CID 101056751) has the molecular formula C55H47N5O8 and a molecular weight of 906.01 g/mol. Its IUPAC name is 4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid
PubChem CID101056751
Molecular FormulaC55H47N5O8
Molecular Weight906.01 g/mol
Exact Mass905.34
IUPAC Name4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid
SMILESCOC(=O)c1ccc(C(c2ccc[nH]2)c2ccc(C(c3ccc(C(=O)OC)cc3)c3ccc(C(c4ccc(C(=O)OC)cc4)c4ccc(C(c5ccc(C(=O)O)cc5)c5ccc[nH]5)[nH]4)[nH]3)[nH]2)cc1
InChIInChI=1S/C55H47N5O8/c1-66-53(63)37-18-10-33(11-19-37)49(41-7-5-31-57-41)43-25-27-45(59-43)51(35-14-22-39(23-15-35)55(65)68-3)47-29-28-46(60-47)50(34-12-20-38(21-13-34)54(64)67-2)44-26-24-42(58-44)48(40-6-4-30-56-40)32-8-16-36(17-9-32)52(61)62/h4-31,48-51,56-60H,1-3H3,(H,61,62)
InChIKeyUFXORTFWXWTZHC-UHFFFAOYSA-N
XLogP10.11
TPSA195.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.01
LogP ≤ 510.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate
CID 117053572
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate
CID 132540985
[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 10624502
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid (CID 101056751) is 4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid is COC(=O)c1ccc(C(c2ccc[nH]2)c2ccc(C(c3ccc(C(=O)OC)cc3)c3ccc(C(c4ccc(C(=O)OC)cc4)c4ccc(C(c5ccc(C(=O)O)cc5)c5ccc[nH]5)[nH]4)[nH]3)[nH]2)cc1.
What is the InChIKey of 4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid?
The InChIKey is UFXORTFWXWTZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47N5O8/c1-66-53(63)37-18-10-33(11-19-37)49(41-7-5-31-57-41)43-25-27-45(59-43)51(35-14-22-39(23-15-35)55(65)68-3)47-29-28-46(60-47)50(34-12-20-38(21-13-34)54(64)67-2)44-26-24-42(58-44)48(40-6-4-30-56-40)32-8-16-36(17-9-32)52(61)62/h4-31,48-51,56-60H,1-3H3,(H,61,62).
What are the key properties of 4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid?
4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid has a molecular weight of 906.01 g/mol, XLogP of 10.11, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 101056751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).