[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

C28H26N2O5 — CID 3571453

IUPAC[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c1C
InChIInChI=1S/C28H26N2O5/c1-5-34-27(32)23-16(2)26(29-18(23)4)22(31)15-35-28(33)24-17(3)25(19-11-7-6-8-12-19)30-21-14-10-9-13-20(21)24/h6-14,29H,5,15H2,1-4H3
InChIKeyZSBULJOCXFYDQP-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.37
Rot. Bonds7

About [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 3571453) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID3571453
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c1C
InChIInChI=1S/C28H26N2O5/c1-5-34-27(32)23-16(2)26(29-18(23)4)22(31)15-35-28(33)24-17(3)25(19-11-7-6-8-12-19)30-21-14-10-9-13-20(21)24/h6-14,29H,5,15H2,1-4H3
InChIKeyZSBULJOCXFYDQP-UHFFFAOYSA-N
XLogP5.37
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate with MolForge

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Related Compounds

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144453
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 4237914
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2340177
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 55393123
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3594255
[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 19132559
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2401989
ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3652040
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3520659
ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40564817

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (CID 3571453) is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c1C.
What is the InChIKey of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is ZSBULJOCXFYDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-5-34-27(32)23-16(2)26(29-18(23)4)22(31)15-35-28(33)24-17(3)25(19-11-7-6-8-12-19)30-21-14-10-9-13-20(21)24/h6-14,29H,5,15H2,1-4H3.
What are the key properties of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 3571453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).