[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate

C22H18BrCl2F2NO2 — CID 143842878

IUPAC[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
SMILESC=CC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2ccc(COC(C)=O)c(Br)c2)C1
InChIInChI=1S/C22H18BrCl2F2NO2/c1-3-22(26,27)21(16-7-17(24)9-18(25)8-16)10-20(28-12-21)14-4-5-15(19(23)6-14)11-30-13(2)29/h3-9H,1,10-12H2,2H3
InChIKeyCFGYDLCKZXBXPS-UHFFFAOYSA-N
MW517.20 g/mol
LogP6.77
Rot. Bonds6

About [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate

[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate (PubChem CID 143842878) has the molecular formula C22H18BrCl2F2NO2 and a molecular weight of 517.20 g/mol. Its IUPAC name is [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
PubChem CID143842878
Molecular FormulaC22H18BrCl2F2NO2
Molecular Weight517.20 g/mol
Exact Mass514.99
IUPAC Name[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
SMILESC=CC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2ccc(COC(C)=O)c(Br)c2)C1
InChIInChI=1S/C22H18BrCl2F2NO2/c1-3-22(26,27)21(16-7-17(24)9-18(25)8-16)10-20(28-12-21)14-4-5-15(19(23)6-14)11-30-13(2)29/h3-9H,1,10-12H2,2H3
InChIKeyCFGYDLCKZXBXPS-UHFFFAOYSA-N
XLogP6.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.20
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The IUPAC name of [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate (CID 143842878) is [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The canonical SMILES for [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate is C=CC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2ccc(COC(C)=O)c(Br)c2)C1.
What is the InChIKey of [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The InChIKey is CFGYDLCKZXBXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrCl2F2NO2/c1-3-22(26,27)21(16-7-17(24)9-18(25)8-16)10-20(28-12-21)14-4-5-15(19(23)6-14)11-30-13(2)29/h3-9H,1,10-12H2,2H3.
What are the key properties of [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate has a molecular weight of 517.20 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(1,1-difluoroprop-2-enyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate is sourced from PubChem (CID 143842878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).