2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C17H15Cl2NO5 — CID 42983050

IUPAC2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C17H15Cl2NO5/c1-8-14(16(22)24-3)9(2)20-15(8)17(23)25-7-13(21)10-4-5-11(18)12(19)6-10/h4-6,20H,7H2,1-3H3
InChIKeyZGLNAHUSTSDYFM-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.76
Rot. Bonds5

About 2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 42983050) has the molecular formula C17H15Cl2NO5 and a molecular weight of 384.22 g/mol. Its IUPAC name is 2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID42983050
Molecular FormulaC17H15Cl2NO5
Molecular Weight384.22 g/mol
Exact Mass383.03
IUPAC Name2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C17H15Cl2NO5/c1-8-14(16(22)24-3)9(2)20-15(8)17(23)25-7-13(21)10-4-5-11(18)12(19)6-10/h4-6,20H,7H2,1-3H3
InChIKeyZGLNAHUSTSDYFM-UHFFFAOYSA-N
XLogP3.76
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-[2-(4-acetamidophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30115283
4-O-methyl 2-O-[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791287
4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791254
methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17396893
4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17396545
2-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4875699
methyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9115461
2-O-ethyl 4-O-[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501866
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 32932060
2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17393467
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191612
2-O-[2-(4-butylphenyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278550

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 42983050) is 2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of 2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is ZGLNAHUSTSDYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO5/c1-8-14(16(22)24-3)9(2)20-15(8)17(23)25-7-13(21)10-4-5-11(18)12(19)6-10/h4-6,20H,7H2,1-3H3.
What are the key properties of 2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 384.22 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 42983050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).