ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C24H26N2O4 — CID 4620061

IUPACethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccc(OC)cc2)c1C
InChIInChI=1S/C24H26N2O4/c1-4-30-24(28)21-16-22(18-8-6-5-7-9-18)26(17(21)2)15-14-23(27)25-19-10-12-20(29-3)13-11-19/h5-13,16H,4,14-15H2,1-3H3,(H,25,27)
InChIKeyUCTNEKIYDQJMBF-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.68
Rot. Bonds8

About ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 4620061) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID4620061
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccc(OC)cc2)c1C
InChIInChI=1S/C24H26N2O4/c1-4-30-24(28)21-16-22(18-8-6-5-7-9-18)26(17(21)2)15-14-23(27)25-19-10-12-20(29-3)13-11-19/h5-13,16H,4,14-15H2,1-3H3,(H,25,27)
InChIKeyUCTNEKIYDQJMBF-UHFFFAOYSA-N
XLogP4.68
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
CID 11559267
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3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-ethylphenyl)propanamide
CID 3665068
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3397645
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181
ethyl 5-(4-methoxyphenyl)-1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-2-methylpyrrole-3-carboxylate
CID 46374681
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
3-[3-acetyl-5-(4-methoxyphenyl)-2-methylpyrrol-1-yl]-N-(2,4-dimethoxyphenyl)propanamide
CID 46374782
ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 20969586
ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate
CID 20969594
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)propanamide
CID 27259219
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 4620061) is ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is UCTNEKIYDQJMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-30-24(28)21-16-22(18-8-6-5-7-9-18)26(17(21)2)15-14-23(27)25-19-10-12-20(29-3)13-11-19/h5-13,16H,4,14-15H2,1-3H3,(H,25,27).
What are the key properties of ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4620061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).