ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate

C32H34Cl2N3O8PS — CID 58962123

IUPACethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate
SMILESCCOC(=O)COP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1
InChIInChI=1S/C32H34Cl2N3O8PS/c1-4-41-29(38)19-44-46(40,45-26-8-6-5-7-9-26)20-43-25-12-10-22(11-13-25)17-37-28(18-42-32(35)39)36-30(21(2)3)31(37)47-27-15-23(33)14-24(34)16-27/h5-16,21H,4,17-20H2,1-3H3,(H2,35,39)
InChIKeyQZSIUYANCFEFQH-UHFFFAOYSA-N
MW722.58 g/mol
LogP8.30
Rot. Bonds16

About ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate

ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate (PubChem CID 58962123) has the molecular formula C32H34Cl2N3O8PS and a molecular weight of 722.58 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate
PubChem CID58962123
Molecular FormulaC32H34Cl2N3O8PS
Molecular Weight722.58 g/mol
Exact Mass721.12
IUPAC Nameethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate
SMILESCCOC(=O)COP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1
InChIInChI=1S/C32H34Cl2N3O8PS/c1-4-41-29(38)19-44-46(40,45-26-8-6-5-7-9-26)20-43-25-12-10-22(11-13-25)17-37-28(18-42-32(35)39)36-30(21(2)3)31(37)47-27-15-23(33)14-24(34)16-27/h5-16,21H,4,17-20H2,1-3H3,(H2,35,39)
InChIKeyQZSIUYANCFEFQH-UHFFFAOYSA-N
XLogP8.30
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.58
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate with MolForge

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Related Compounds

[1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate
CID 160967588
[1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate
CID 89222468
[4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid
CID 143072739
[5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate
CID 10099695
butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate
CID 10485366
[6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid
CID 142824276
5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine
CID 22130117
[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid
CID 10325226
1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate
CID 158813620
2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole
CID 22130113
bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 158618948
[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-propylimidazol-2-yl]methyl carbamate
CID 22130587

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate?
The IUPAC name of ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate (CID 58962123) is ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate.
What is the SMILES notation for ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate?
The canonical SMILES for ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate is CCOC(=O)COP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1.
What is the InChIKey of ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate?
The InChIKey is QZSIUYANCFEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N3O8PS/c1-4-41-29(38)19-44-46(40,45-26-8-6-5-7-9-26)20-43-25-12-10-22(11-13-25)17-37-28(18-42-32(35)39)36-30(21(2)3)31(37)47-27-15-23(33)14-24(34)16-27/h5-16,21H,4,17-20H2,1-3H3,(H2,35,39).
What are the key properties of ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate?
ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate has a molecular weight of 722.58 g/mol, XLogP of 8.30, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate is sourced from PubChem (CID 58962123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).