ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H17BrClNO5 — CID 16524579

IUPACethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(Br)ccc2Cl)c1C
InChIInChI=1S/C18H17BrClNO5/c1-4-25-18(24)15-9(2)16(21-10(15)3)14(22)8-26-17(23)12-7-11(19)5-6-13(12)20/h5-7,21H,4,8H2,1-3H3
InChIKeyUEPAHWWAKCNEGZ-UHFFFAOYSA-N
MW442.69 g/mol
LogP4.26
Rot. Bonds6

About ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 16524579) has the molecular formula C18H17BrClNO5 and a molecular weight of 442.69 g/mol. Its IUPAC name is ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID16524579
Molecular FormulaC18H17BrClNO5
Molecular Weight442.69 g/mol
Exact Mass441.00
IUPAC Nameethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(Br)ccc2Cl)c1C
InChIInChI=1S/C18H17BrClNO5/c1-4-25-18(24)15-9(2)16(21-10(15)3)14(22)8-26-17(23)12-7-11(19)5-6-13(12)20/h5-7,21H,4,8H2,1-3H3
InChIKeyUEPAHWWAKCNEGZ-UHFFFAOYSA-N
XLogP4.26
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.69
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-(2-bromo-5-methoxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5097887
ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5017146
ethyl 2,4-dimethyl-5-[2-(2-methylfuran-3-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8967328
ethyl 5-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2098440
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2699776
ethyl 5-[2-(4-bromophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3686873
ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3652040
ethyl 5-[2-(3,5-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7467087
ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5176360
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 16524579) is ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(Br)ccc2Cl)c1C.
What is the InChIKey of ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UEPAHWWAKCNEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO5/c1-4-25-18(24)15-9(2)16(21-10(15)3)14(22)8-26-17(23)12-7-11(19)5-6-13(12)20/h5-7,21H,4,8H2,1-3H3.
What are the key properties of ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 442.69 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16524579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).