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

C18H21NO5 — CID 2662743

IUPAC2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCCc2ccc(OC)cc2)c1C
InChIInChI=1S/C18H21NO5/c1-11-15(17(20)23-4)12(2)19-16(11)18(21)24-10-9-13-5-7-14(22-3)8-6-13/h5-8,19H,9-10H2,1-4H3
InChIKeyOPEOHZOFDSTBGH-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.83
Rot. Bonds6

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

2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2662743) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2662743
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCCc2ccc(OC)cc2)c1C
InChIInChI=1S/C18H21NO5/c1-11-15(17(20)23-4)12(2)19-16(11)18(21)24-10-9-13-5-7-14(22-3)8-6-13/h5-8,19H,9-10H2,1-4H3
InChIKeyOPEOHZOFDSTBGH-UHFFFAOYSA-N
XLogP2.83
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 5-[2-(4-methoxyphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51157865
2-(4-methoxyphenyl)ethyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571146
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
2-O-[(4-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660217
2-O-ethyl 4-O-[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601285
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054242
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17415051
2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557792
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86832502
2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55719565

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2662743) is 2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCCc2ccc(OC)cc2)c1C.
What is the InChIKey of 2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is OPEOHZOFDSTBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11-15(17(20)23-4)12(2)19-16(11)18(21)24-10-9-13-5-7-14(22-3)8-6-13/h5-8,19H,9-10H2,1-4H3.
What are the key properties of 2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2662743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).