ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate

C25H28N2O4 — CID 20969586

IUPACethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCCC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C25H28N2O4/c1-4-31-25(29)20-16-23(19-9-7-18(2)8-10-19)27(17-20)15-5-6-24(28)26-21-11-13-22(30-3)14-12-21/h7-14,16-17H,4-6,15H2,1-3H3,(H,26,28)
InChIKeyQXELIEZCNAWHCJ-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.07
Rot. Bonds9

About ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate

ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 20969586) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID20969586
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nameethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCCC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C25H28N2O4/c1-4-31-25(29)20-16-23(19-9-7-18(2)8-10-19)27(17-20)15-5-6-24(28)26-21-11-13-22(30-3)14-12-21/h7-14,16-17H,4-6,15H2,1-3H3,(H,26,28)
InChIKeyQXELIEZCNAWHCJ-UHFFFAOYSA-N
XLogP5.07
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 20969578
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CID 4620061
ethyl 4-[3-(4-methoxyphenoxy)propanoylamino]benzoate
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N,N'-bis(4-methoxyphenyl)dodecanediamide
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ethyl 4-[[2-(5-methoxyindol-1-yl)acetyl]amino]benzoate
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ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 7729626
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222883
N-(4-methoxyphenyl)-4-(5-methyltetrazol-1-yl)butanamide
CID 13103350
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935
4-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)butanamide
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ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate (CID 20969586) is ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCCC(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is QXELIEZCNAWHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-4-31-25(29)20-16-23(19-9-7-18(2)8-10-19)27(17-20)15-5-6-24(28)26-21-11-13-22(30-3)14-12-21/h7-14,16-17H,4-6,15H2,1-3H3,(H,26,28).
What are the key properties of ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 20969586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).