(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H20BrNO5 — CID 8944747

IUPAC(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1cc(Br)c(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C18H20BrNO5/c1-9-16(11(3)21)10(2)20-17(9)18(22)25-8-12-6-14(23-4)15(24-5)7-13(12)19/h6-7,20H,8H2,1-5H3
InChIKeyVGBZIVDNDDXWRK-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.97
Rot. Bonds6

About (2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 8944747) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID8944747
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1cc(Br)c(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C18H20BrNO5/c1-9-16(11(3)21)10(2)20-17(9)18(22)25-8-12-6-14(23-4)15(24-5)7-13(12)19/h6-7,20H,8H2,1-5H3
InChIKeyVGBZIVDNDDXWRK-UHFFFAOYSA-N
XLogP3.97
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 17475469
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
(2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8939086
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597459
2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2633470
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17468448
2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 42987820
1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55884557
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448936
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8680728
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2630035
2-O-[(4-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660217

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 8944747) is (2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1cc(Br)c(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is VGBZIVDNDDXWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-9-16(11(3)21)10(2)20-17(9)18(22)25-8-12-6-14(23-4)15(24-5)7-13(12)19/h6-7,20H,8H2,1-5H3.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 410.26 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8944747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).