ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate

C30H41N2O7P — CID 11512544

IUPACditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate
SMILESCOc1ccc2c(C(=O)c3ccc(COP(=O)(OC(C)(C)C)OC(C)(C)C)cc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C30H41N2O7P/c1-28(2,3)25(33)18-32-24-17-22(36-10)15-16-23(24)26(31-32)27(34)21-13-11-20(12-14-21)19-37-40(35,38-29(4,5)6)39-30(7,8)9/h11-17H,18-19H2,1-10H3
InChIKeySJCYIGQMIUKABY-UHFFFAOYSA-N
MW572.64 g/mol
LogP7.15
Rot. Bonds10

About ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate

ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate (PubChem CID 11512544) has the molecular formula C30H41N2O7P and a molecular weight of 572.64 g/mol. Its IUPAC name is ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate
PubChem CID11512544
Molecular FormulaC30H41N2O7P
Molecular Weight572.64 g/mol
Exact Mass572.27
IUPAC Nameditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate
SMILESCOc1ccc2c(C(=O)c3ccc(COP(=O)(OC(C)(C)C)OC(C)(C)C)cc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C30H41N2O7P/c1-28(2,3)25(33)18-32-24-17-22(36-10)15-16-23(24)26(31-32)27(34)21-13-11-20(12-14-21)19-37-40(35,38-29(4,5)6)39-30(7,8)9/h11-17H,18-19H2,1-10H3
InChIKeySJCYIGQMIUKABY-UHFFFAOYSA-N
XLogP7.15
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 57.15
H-Bond Donors ≤ 50
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 ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate?
The IUPAC name of ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate (CID 11512544) is ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate.
What is the SMILES notation for ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate?
The canonical SMILES for ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate is COc1ccc2c(C(=O)c3ccc(COP(=O)(OC(C)(C)C)OC(C)(C)C)cc3)nn(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate?
The InChIKey is SJCYIGQMIUKABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N2O7P/c1-28(2,3)25(33)18-32-24-17-22(36-10)15-16-23(24)26(31-32)27(34)21-13-11-20(12-14-21)19-37-40(35,38-29(4,5)6)39-30(7,8)9/h11-17H,18-19H2,1-10H3.
What are the key properties of ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate?
ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate has a molecular weight of 572.64 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate is sourced from PubChem (CID 11512544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).