tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate

C25H30F2N3O7P — CID 175588086

IUPACtert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate
SMILESCc1nc2c(OC3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2n1COP(=O)(O)OC(C)(C)C
InChIInChI=1S/C25H30F2N3O7P/c1-14-28-23-18(30(14)13-35-38(32,33)37-25(2,3)4)9-15(24(31)29(5)6)10-21(23)36-19-7-8-34-20-12-16(26)11-17(27)22(19)20/h9-12,19H,7-8,13H2,1-6H3,(H,32,33)
InChIKeyPQPCZSNEQRDQSK-UHFFFAOYSA-N
MW553.50 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate

tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate (PubChem CID 175588086) has the molecular formula C25H30F2N3O7P and a molecular weight of 553.50 g/mol. Its IUPAC name is tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Nametert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate
PubChem CID175588086
Molecular FormulaC25H30F2N3O7P
Molecular Weight553.50 g/mol
Exact Mass553.18
IUPAC Nametert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate
SMILESCc1nc2c(OC3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2n1COP(=O)(O)OC(C)(C)C
InChIInChI=1S/C25H30F2N3O7P/c1-14-28-23-18(30(14)13-35-38(32,33)37-25(2,3)4)9-15(24(31)29(5)6)10-21(23)36-19-7-8-34-20-12-16(26)11-17(27)22(19)20/h9-12,19H,7-8,13H2,1-6H3,(H,32,33)
InChIKeyPQPCZSNEQRDQSK-UHFFFAOYSA-N
XLogP5.12
TPSA112.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate?
The IUPAC name of tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate (CID 175588086) is tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate?
The canonical SMILES for tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate is Cc1nc2c(OC3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2n1COP(=O)(O)OC(C)(C)C.
What is the InChIKey of tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate?
The InChIKey is PQPCZSNEQRDQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N3O7P/c1-14-28-23-18(30(14)13-35-38(32,33)37-25(2,3)4)9-15(24(31)29(5)6)10-21(23)36-19-7-8-34-20-12-16(26)11-17(27)22(19)20/h9-12,19H,7-8,13H2,1-6H3,(H,32,33).
What are the key properties of tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate?
tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate has a molecular weight of 553.50 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[(5,7-difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 175588086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).