4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid

C15H12BrNO5 — CID 66873311

IUPAC4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)Cc2ccc(Br)cc2)cn1C(=O)O
InChIInChI=1S/C15H12BrNO5/c1-22-14(19)12-7-10(8-17(12)15(20)21)13(18)6-9-2-4-11(16)5-3-9/h2-5,7-8H,6H2,1H3,(H,20,21)
InChIKeyVNMKUHSEKPPEAB-UHFFFAOYSA-N
MW366.17 g/mol
LogP2.99
Rot. Bonds4

About 4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid

4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid (PubChem CID 66873311) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid
PubChem CID66873311
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Name4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)Cc2ccc(Br)cc2)cn1C(=O)O
InChIInChI=1S/C15H12BrNO5/c1-22-14(19)12-7-10(8-17(12)15(20)21)13(18)6-9-2-4-11(16)5-3-9/h2-5,7-8H,6H2,1H3,(H,20,21)
InChIKeyVNMKUHSEKPPEAB-UHFFFAOYSA-N
XLogP2.99
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate
CID 67269519
2-(4-bromophenyl)-1-(3,5-dimethylphenyl)ethanone
CID 63411866
1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate
CID 67269442
2-(4-bromophenyl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 61055896
methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
CID 154827636
2-(4-bromophenyl)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43161702
2-(4-bromophenyl)-1-(3,5-difluorophenyl)ethanone
CID 61055894
1-(3-bromophenyl)-2-(4-bromophenyl)ethanone
CID 55026809
2-(4-bromophenyl)-1-(4-fluoro-3,5-dimethylphenyl)ethanone
CID 65299177
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
2-(4-bromophenyl)-1-(4-phenoxyphenyl)ethanone
CID 14256935
4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid
CID 43340268

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid?
The IUPAC name of 4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid (CID 66873311) is 4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid is COC(=O)c1cc(C(=O)Cc2ccc(Br)cc2)cn1C(=O)O.
What is the InChIKey of 4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid?
The InChIKey is VNMKUHSEKPPEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5/c1-22-14(19)12-7-10(8-17(12)15(20)21)13(18)6-9-2-4-11(16)5-3-9/h2-5,7-8H,6H2,1H3,(H,20,21).
What are the key properties of 4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid?
4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid has a molecular weight of 366.17 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid is sourced from PubChem (CID 66873311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).