ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate

C31H34N2O3 — CID 162675825

IUPACethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C(C)C)cc2)C(=O)N(c2ccc(C(C)C)cc2)C1c1ccccc1
InChIInChI=1S/C31H34N2O3/c1-6-36-31(35)27-28(32-25-16-12-22(13-17-25)20(2)3)30(34)33(29(27)24-10-8-7-9-11-24)26-18-14-23(15-19-26)21(4)5/h7-21,29,32H,6H2,1-5H3
InChIKeyLONXFVHRIRMTJN-UHFFFAOYSA-N
MW482.62 g/mol
LogP6.95
Rot. Bonds8

About ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate

ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate (PubChem CID 162675825) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate
PubChem CID162675825
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Nameethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C(C)C)cc2)C(=O)N(c2ccc(C(C)C)cc2)C1c1ccccc1
InChIInChI=1S/C31H34N2O3/c1-6-36-31(35)27-28(32-25-16-12-22(13-17-25)20(2)3)30(34)33(29(27)24-10-8-7-9-11-24)26-18-14-23(15-19-26)21(4)5/h7-21,29,32H,6H2,1-5H3
InChIKeyLONXFVHRIRMTJN-UHFFFAOYSA-N
XLogP6.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate (CID 162675825) is ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(C(C)C)cc2)C(=O)N(c2ccc(C(C)C)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate?
The InChIKey is LONXFVHRIRMTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-6-36-31(35)27-28(32-25-16-12-22(13-17-25)20(2)3)30(34)33(29(27)24-10-8-7-9-11-24)26-18-14-23(15-19-26)21(4)5/h7-21,29,32H,6H2,1-5H3.
What are the key properties of ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate?
ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate has a molecular weight of 482.62 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 162675825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).