ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate

C26H26N2O6 — CID 16593074

IUPACethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)c1C
InChIInChI=1S/C26H26N2O6/c1-5-33-26(32)23-16(2)22(17(3)27-23)21(29)15-34-25(31)20-14-10-9-13-19(20)24(30)28(4)18-11-7-6-8-12-18/h6-14,27H,5,15H2,1-4H3
InChIKeyIPILSCYUMZSEJU-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.12
Rot. Bonds8

About ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate (PubChem CID 16593074) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
PubChem CID16593074
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Nameethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)c1C
InChIInChI=1S/C26H26N2O6/c1-5-33-26(32)23-16(2)22(17(3)27-23)21(29)15-34-25(31)20-14-10-9-13-19(20)24(30)28(4)18-11-7-6-8-12-18/h6-14,27H,5,15H2,1-4H3
InChIKeyIPILSCYUMZSEJU-UHFFFAOYSA-N
XLogP4.12
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600824
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 7359899
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 2706272
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16593384
[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 42144871
ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46545897
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3243958
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55495049

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate (CID 16593074) is ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is IPILSCYUMZSEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-5-33-26(32)23-16(2)22(17(3)27-23)21(29)15-34-25(31)20-14-10-9-13-19(20)24(30)28(4)18-11-7-6-8-12-18/h6-14,27H,5,15H2,1-4H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16593074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).