ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate

C25H22N2O3 — CID 162674368

IUPACethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-2-30-25(29)21-22(26-19-14-8-4-9-15-19)24(28)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3-17,23,26H,2H2,1H3
InChIKeyMBQVDMQFWGVAQL-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.70
Rot. Bonds6

About ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate

ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate (PubChem CID 162674368) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
PubChem CID162674368
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Nameethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-2-30-25(29)21-22(26-19-14-8-4-9-15-19)24(28)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3-17,23,26H,2H2,1H3
InChIKeyMBQVDMQFWGVAQL-UHFFFAOYSA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate (CID 162674368) is ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccccc1.
What is the InChIKey of ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate?
The InChIKey is MBQVDMQFWGVAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-30-25(29)21-22(26-19-14-8-4-9-15-19)24(28)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3-17,23,26H,2H2,1H3.
What are the key properties of ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate?
ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 162674368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).