ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate

C32H32BrCl2F2N2O6PS — CID 87755249

IUPACethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2nc(N(Cc3ccc(C(F)(F)P(=O)(OCC)OCC)c(Br)c3)c3ccc(Cl)c(Cl)c3)sc2C)cc1
InChIInChI=1S/C32H32BrCl2F2N2O6PS/c1-5-42-29(40)19-43-24-12-9-22(10-13-24)30-20(4)47-31(38-30)39(23-11-15-27(34)28(35)17-23)18-21-8-14-25(26(33)16-21)32(36,37)46(41,44-6-2)45-7-3/h8-17H,5-7,18-19H2,1-4H3
InChIKeyIYEAJVKUPJRFFY-UHFFFAOYSA-N
MW792.46 g/mol
LogP10.78
Rot. Bonds15

About ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate

ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate (PubChem CID 87755249) has the molecular formula C32H32BrCl2F2N2O6PS and a molecular weight of 792.46 g/mol. Its IUPAC name is ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate
PubChem CID87755249
Molecular FormulaC32H32BrCl2F2N2O6PS
Molecular Weight792.46 g/mol
Exact Mass790.02
IUPAC Nameethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2nc(N(Cc3ccc(C(F)(F)P(=O)(OCC)OCC)c(Br)c3)c3ccc(Cl)c(Cl)c3)sc2C)cc1
InChIInChI=1S/C32H32BrCl2F2N2O6PS/c1-5-42-29(40)19-43-24-12-9-22(10-13-24)30-20(4)47-31(38-30)39(23-11-15-27(34)28(35)17-23)18-21-8-14-25(26(33)16-21)32(36,37)46(41,44-6-2)45-7-3/h8-17H,5-7,18-19H2,1-4H3
InChIKeyIYEAJVKUPJRFFY-UHFFFAOYSA-N
XLogP10.78
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.46
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate (CID 87755249) is ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2nc(N(Cc3ccc(C(F)(F)P(=O)(OCC)OCC)c(Br)c3)c3ccc(Cl)c(Cl)c3)sc2C)cc1.
What is the InChIKey of ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate?
The InChIKey is IYEAJVKUPJRFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrCl2F2N2O6PS/c1-5-42-29(40)19-43-24-12-9-22(10-13-24)30-20(4)47-31(38-30)39(23-11-15-27(34)28(35)17-23)18-21-8-14-25(26(33)16-21)32(36,37)46(41,44-6-2)45-7-3/h8-17H,5-7,18-19H2,1-4H3.
What are the key properties of ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate?
ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate has a molecular weight of 792.46 g/mol, XLogP of 10.78, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[N-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3,4-dichloroanilino]-5-methyl-1,3-thiazol-4-yl]phenoxy]acetate is sourced from PubChem (CID 87755249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).