ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate

C26H28N2O5 — CID 4565464

IUPACethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2cccc(C(C)=O)c2)c1C
InChIInChI=1S/C26H28N2O5/c1-5-33-26(31)23-16-24(19-9-11-22(32-4)12-10-19)28(17(23)2)14-13-25(30)27-21-8-6-7-20(15-21)18(3)29/h6-12,15-16H,5,13-14H2,1-4H3,(H,27,30)
InChIKeyRVPSTLUJRWUVNH-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.88
Rot. Bonds9

About ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate

ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 4565464) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
PubChem CID4565464
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Nameethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2cccc(C(C)=O)c2)c1C
InChIInChI=1S/C26H28N2O5/c1-5-33-26(31)23-16-24(19-9-11-22(32-4)12-10-19)28(17(23)2)14-13-25(30)27-21-8-6-7-20(15-21)18(3)29/h6-12,15-16H,5,13-14H2,1-4H3,(H,27,30)
InChIKeyRVPSTLUJRWUVNH-UHFFFAOYSA-N
XLogP4.88
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate (CID 4565464) is ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2cccc(C(C)=O)c2)c1C.
What is the InChIKey of ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is RVPSTLUJRWUVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-5-33-26(31)23-16-24(19-9-11-22(32-4)12-10-19)28(17(23)2)14-13-25(30)27-21-8-6-7-20(15-21)18(3)29/h6-12,15-16H,5,13-14H2,1-4H3,(H,27,30).
What are the key properties of ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-acetylanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 4565464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).