methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate

C29H25NO6 — CID 71565483

IUPACmethyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c(C(OC(=O)c2ccccc2)C(=O)OC)n1Cc1ccccc1
InChIInChI=1S/C29H25NO6/c1-34-28(32)24-18-23(21-14-8-4-9-15-21)25(30(24)19-20-12-6-3-7-13-20)26(29(33)35-2)36-27(31)22-16-10-5-11-17-22/h3-18,26H,19H2,1-2H3
InChIKeyZHTJQCYHSLISTG-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.06
Rot. Bonds8

About methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate

methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate (PubChem CID 71565483) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate
PubChem CID71565483
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Namemethyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c(C(OC(=O)c2ccccc2)C(=O)OC)n1Cc1ccccc1
InChIInChI=1S/C29H25NO6/c1-34-28(32)24-18-23(21-14-8-4-9-15-21)25(30(24)19-20-12-6-3-7-13-20)26(29(33)35-2)36-27(31)22-16-10-5-11-17-22/h3-18,26H,19H2,1-2H3
InChIKeyZHTJQCYHSLISTG-UHFFFAOYSA-N
XLogP5.06
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Oxo-2-phenyl-ethyl)-1H-indole-2-carboxylic acid 2-hydroxy-ethyl ester
CID 6489282
[4-[2-[9-(2-Methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 10189284
NAD Synthetase Inhibitor, 5
CID 9848561
[1-(2,5-Dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999396
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 4336826
1-(2-Oxo-2-p-tolyl-ethyl)-1H-indole-2-carboxylic acid 2-hydroxy-ethyl ester
CID 6489283
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate
CID 10622481
2-(1-Piperidyl)ethyl 1-benzylindole-2-carboxylate
CID 393490
ethyl 1-benzyl-3-formyl-1H-indole-2-carboxylate
CID 5236936
ethyl 1-(4-methylbenzyl)-1H-indole-2-carboxylate
CID 155536959
2-Diethylaminoethyl 1-benzylindole-2-carboxylate
CID 393486
2-Diethylaminoethyl 1-phenylindole-2-carboxylate
CID 393492

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate (CID 71565483) is methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate is COC(=O)c1cc(-c2ccccc2)c(C(OC(=O)c2ccccc2)C(=O)OC)n1Cc1ccccc1.
What is the InChIKey of methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate?
The InChIKey is ZHTJQCYHSLISTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6/c1-34-28(32)24-18-23(21-14-8-4-9-15-21)25(30(24)19-20-12-6-3-7-13-20)26(29(33)35-2)36-27(31)22-16-10-5-11-17-22/h3-18,26H,19H2,1-2H3.
What are the key properties of methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate?
methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzoyloxy-2-methoxy-2-oxoethyl)-1-benzyl-4-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 71565483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).