[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate

C34H33Cl2N4O5PS — CID 10101323

IUPAC[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate
SMILESCC(C)c1nc(COC(=O)NCCP(=O)(Oc2ccccc2)Oc2ccccc2)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C34H33Cl2N4O5PS/c1-24(2)32-33(47-30-20-26(35)19-27(36)21-30)40(22-25-13-15-37-16-14-25)31(39-32)23-43-34(41)38-17-18-46(42,44-28-9-5-3-6-10-28)45-29-11-7-4-8-12-29/h3-16,19-21,24H,17-18,22-23H2,1-2H3,(H,38,41)
InChIKeyWWZDXOVFKWRRPN-UHFFFAOYSA-N
MW711.61 g/mol
LogP9.49
Rot. Bonds14

About [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate

[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate (PubChem CID 10101323) has the molecular formula C34H33Cl2N4O5PS and a molecular weight of 711.61 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate.

Molecular Properties

Compound Name[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate
PubChem CID10101323
Molecular FormulaC34H33Cl2N4O5PS
Molecular Weight711.61 g/mol
Exact Mass710.13
IUPAC Name[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate
SMILESCC(C)c1nc(COC(=O)NCCP(=O)(Oc2ccccc2)Oc2ccccc2)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C34H33Cl2N4O5PS/c1-24(2)32-33(47-30-20-26(35)19-27(36)21-30)40(22-25-13-15-37-16-14-25)31(39-32)23-43-34(41)38-17-18-46(42,44-28-9-5-3-6-10-28)45-29-11-7-4-8-12-29/h3-16,19-21,24H,17-18,22-23H2,1-2H3,(H,38,41)
InChIKeyWWZDXOVFKWRRPN-UHFFFAOYSA-N
XLogP9.49
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.61
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate?
The IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate (CID 10101323) is [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate.
What is the SMILES notation for [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate?
The canonical SMILES for [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate is CC(C)c1nc(COC(=O)NCCP(=O)(Oc2ccccc2)Oc2ccccc2)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate?
The InChIKey is WWZDXOVFKWRRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2N4O5PS/c1-24(2)32-33(47-30-20-26(35)19-27(36)21-30)40(22-25-13-15-37-16-14-25)31(39-32)23-43-34(41)38-17-18-46(42,44-28-9-5-3-6-10-28)45-29-11-7-4-8-12-29/h3-16,19-21,24H,17-18,22-23H2,1-2H3,(H,38,41).
What are the key properties of [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate?
[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate has a molecular weight of 711.61 g/mol, XLogP of 9.49, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diphenoxyphosphorylethyl)carbamate is sourced from PubChem (CID 10101323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).