[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C21H17NO4 — CID 9385525

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H17NO4/c1-14(23)18-11-19(22-12-18)21(25)26-13-20(24)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-12,22H,13H2,1H3
InChIKeyAFLLWHXXHDQFES-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.92
Rot. Bonds6

About [2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385525) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385525
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H17NO4/c1-14(23)18-11-19(22-12-18)21(25)26-13-20(24)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-12,22H,13H2,1H3
InChIKeyAFLLWHXXHDQFES-UHFFFAOYSA-N
XLogP3.92
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385740
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385627
[2-(2-fluorophenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385544
[2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385606
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386120
[2-(N-methylanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385406
[(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386000
2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385390
[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385635
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385425
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385643
[2-oxo-2-(4-phenylphenyl)ethyl] naphthalene-2-carboxylate
CID 7698509

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385525) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is AFLLWHXXHDQFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-14(23)18-11-19(22-12-18)21(25)26-13-20(24)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-12,22H,13H2,1H3.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).