2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid

C21H17BrCl2N2O5 — CID 20786249

IUPAC2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(N2C(=O)N3CCCC3(Cc3ccc(Br)cc3)C2=O)cc1Cl
InChIInChI=1S/C21H17BrCl2N2O5/c22-13-4-2-12(3-5-13)10-21-6-1-7-25(21)20(30)26(19(21)29)14-8-15(23)18(16(24)9-14)31-11-17(27)28/h2-5,8-9H,1,6-7,10-11H2,(H,27,28)
InChIKeyASARINZDQSXENW-UHFFFAOYSA-N
MW528.19 g/mol
LogP4.76
Rot. Bonds6

About 2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid

2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid (PubChem CID 20786249) has the molecular formula C21H17BrCl2N2O5 and a molecular weight of 528.19 g/mol. Its IUPAC name is 2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid
PubChem CID20786249
Molecular FormulaC21H17BrCl2N2O5
Molecular Weight528.19 g/mol
Exact Mass525.97
IUPAC Name2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(N2C(=O)N3CCCC3(Cc3ccc(Br)cc3)C2=O)cc1Cl
InChIInChI=1S/C21H17BrCl2N2O5/c22-13-4-2-12(3-5-13)10-21-6-1-7-25(21)20(30)26(19(21)29)14-8-15(23)18(16(24)9-14)31-11-17(27)28/h2-5,8-9H,1,6-7,10-11H2,(H,27,28)
InChIKeyASARINZDQSXENW-UHFFFAOYSA-N
XLogP4.76
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.19
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid (CID 20786249) is 2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid is O=C(O)COc1c(Cl)cc(N2C(=O)N3CCCC3(Cc3ccc(Br)cc3)C2=O)cc1Cl.
What is the InChIKey of 2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid?
The InChIKey is ASARINZDQSXENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2N2O5/c22-13-4-2-12(3-5-13)10-21-6-1-7-25(21)20(30)26(19(21)29)14-8-15(23)18(16(24)9-14)31-11-17(27)28/h2-5,8-9H,1,6-7,10-11H2,(H,27,28).
What are the key properties of 2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid?
2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid has a molecular weight of 528.19 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7a-[(4-bromophenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-2,6-dichlorophenoxy]acetic acid is sourced from PubChem (CID 20786249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).