ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate

C30H37N2O7PS — CID 166165132

IUPACditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate
SMILESCOc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1OCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C30H37N2O7PS/c1-29(2,3)38-40(33,39-30(4,5)6)37-19-36-27-22(34-7)17-21(18-23(27)35-8)28-31-25(20-13-10-9-11-14-20)26(32-28)24-15-12-16-41-24/h9-18H,19H2,1-8H3,(H,31,32)
InChIKeyAPASCGDHXIRSCZ-UHFFFAOYSA-N
MW600.67 g/mol
LogP8.58
Rot. Bonds11

About ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate

ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate (PubChem CID 166165132) has the molecular formula C30H37N2O7PS and a molecular weight of 600.67 g/mol. Its IUPAC name is ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate
PubChem CID166165132
Molecular FormulaC30H37N2O7PS
Molecular Weight600.67 g/mol
Exact Mass600.21
IUPAC Nameditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate
SMILESCOc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1OCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C30H37N2O7PS/c1-29(2,3)38-40(33,39-30(4,5)6)37-19-36-27-22(34-7)17-21(18-23(27)35-8)28-31-25(20-13-10-9-11-14-20)26(32-28)24-15-12-16-41-24/h9-18H,19H2,1-8H3,(H,31,32)
InChIKeyAPASCGDHXIRSCZ-UHFFFAOYSA-N
XLogP8.58
TPSA101.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate?
The IUPAC name of ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate (CID 166165132) is ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate.
What is the SMILES notation for ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate?
The canonical SMILES for ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate is COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1OCOP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate?
The InChIKey is APASCGDHXIRSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N2O7PS/c1-29(2,3)38-40(33,39-30(4,5)6)37-19-36-27-22(34-7)17-21(18-23(27)35-8)28-31-25(20-13-10-9-11-14-20)26(32-28)24-15-12-16-41-24/h9-18H,19H2,1-8H3,(H,31,32).
What are the key properties of ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate?
ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate has a molecular weight of 600.67 g/mol, XLogP of 8.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]methyl phosphate is sourced from PubChem (CID 166165132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).