ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate

C26H23NO2 — CID 10915918

IUPACethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C26H23NO2/c1-2-29-26(28)25-24(22-16-10-5-11-17-22)23(21-14-8-4-9-15-21)19-27(25)18-20-12-6-3-7-13-20/h3-17,19H,2,18H2,1H3
InChIKeyKYKKPSNYNYXRRG-UHFFFAOYSA-N
MW381.48 g/mol
LogP6.05
Rot. Bonds6

About ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate

ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate (PubChem CID 10915918) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
PubChem CID10915918
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Nameethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C26H23NO2/c1-2-29-26(28)25-24(22-16-10-5-11-17-22)23(21-14-8-4-9-15-21)19-27(25)18-20-12-6-3-7-13-20/h3-17,19H,2,18H2,1H3
InChIKeyKYKKPSNYNYXRRG-UHFFFAOYSA-N
XLogP6.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate
CID 71076417
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 1-amino-4-methyl-3-phenylpyrrole-2-carboxylate
CID 121004582
ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 92771053
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92769872
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 46101904
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790
ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 46101902
ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92772388

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate (CID 10915918) is ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate?
The InChIKey is KYKKPSNYNYXRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2/c1-2-29-26(28)25-24(22-16-10-5-11-17-22)23(21-14-8-4-9-15-21)19-27(25)18-20-12-6-3-7-13-20/h3-17,19H,2,18H2,1H3.
What are the key properties of ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate?
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate is sourced from PubChem (CID 10915918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).