2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H18BrNO4 — CID 3966735

IUPAC2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCCOc2cccc(Br)c2)c1C
InChIInChI=1S/C17H18BrNO4/c1-10-15(12(3)20)11(2)19-16(10)17(21)23-8-7-22-14-6-4-5-13(18)9-14/h4-6,9,19H,7-8H2,1-3H3
InChIKeyYPGGSNBKOPZPMG-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.83
Rot. Bonds6

About 2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3966735) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3966735
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCCOc2cccc(Br)c2)c1C
InChIInChI=1S/C17H18BrNO4/c1-10-15(12(3)20)11(2)19-16(10)17(21)23-8-7-22-14-6-4-5-13(18)9-14/h4-6,9,19H,7-8H2,1-3H3
InChIKeyYPGGSNBKOPZPMG-UHFFFAOYSA-N
XLogP3.83
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenoxy)ethyl 2-amino-6-methylbenzoate
CID 63450116
2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate
CID 55323496
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-bromobenzoate
CID 8648119
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597422
2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9487379
2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate
CID 55315242
4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501900
2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate
CID 24530365
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
2-(3-bromophenoxy)ethyl 1H-indole-3-carboxylate
CID 7492982
(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8944747

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3966735) is 2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCCOc2cccc(Br)c2)c1C.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YPGGSNBKOPZPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-10-15(12(3)20)11(2)19-16(10)17(21)23-8-7-22-14-6-4-5-13(18)9-14/h4-6,9,19H,7-8H2,1-3H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 380.24 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3966735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).