ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate

C17H17Br2NO3 — CID 163793229

IUPACethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)c2cc(Br)cc(Br)c2)c(C)n1C
InChIInChI=1S/C17H17Br2NO3/c1-5-23-17(22)15-9(2)14(10(3)20(15)4)16(21)11-6-12(18)8-13(19)7-11/h6-8H,5H2,1-4H3
InChIKeyMYQFYZPCLWZGBN-UHFFFAOYSA-N
MW443.14 g/mol
LogP4.57
Rot. Bonds4

About ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 163793229) has the molecular formula C17H17Br2NO3 and a molecular weight of 443.14 g/mol. Its IUPAC name is ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID163793229
Molecular FormulaC17H17Br2NO3
Molecular Weight443.14 g/mol
Exact Mass440.96
IUPAC Nameethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)c2cc(Br)cc(Br)c2)c(C)n1C
InChIInChI=1S/C17H17Br2NO3/c1-5-23-17(22)15-9(2)14(10(3)20(15)4)16(21)11-6-12(18)8-13(19)7-11/h6-8H,5H2,1-4H3
InChIKeyMYQFYZPCLWZGBN-UHFFFAOYSA-N
XLogP4.57
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.14
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate
CID 43953939
(3,5-dibromophenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 107979582
ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43953928
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 7117186
ethyl 4-[(4-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4165372
ethyl 4-[bis(2-methylpropyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953904
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954005
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4168784
ethyl 4-[(2-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953974
ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate
CID 5103653
ethyl 4-[ethyl-(2-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953966
ethyl 4-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 40516740

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate (CID 163793229) is ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)c2cc(Br)cc(Br)c2)c(C)n1C.
What is the InChIKey of ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is MYQFYZPCLWZGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO3/c1-5-23-17(22)15-9(2)14(10(3)20(15)4)16(21)11-6-12(18)8-13(19)7-11/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 443.14 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 163793229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).