tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate

C20H33O7P — CID 177122523

IUPACtert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)(C)C)ccc1OP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C20H33O7P/c1-18(2,3)24-17(21)14-11-12-15(16(13-14)23-10)25-28(22,26-19(4,5)6)27-20(7,8)9/h11-13H,1-10H3
InChIKeyJAFSORCCTCDLEO-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.77
Rot. Bonds6

About tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate

tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate (PubChem CID 177122523) has the molecular formula C20H33O7P and a molecular weight of 416.45 g/mol. Its IUPAC name is tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate
PubChem CID177122523
Molecular FormulaC20H33O7P
Molecular Weight416.45 g/mol
Exact Mass416.20
IUPAC Nametert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)(C)C)ccc1OP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C20H33O7P/c1-18(2,3)24-17(21)14-11-12-15(16(13-14)23-10)25-28(22,26-19(4,5)6)27-20(7,8)9/h11-13H,1-10H3
InChIKeyJAFSORCCTCDLEO-UHFFFAOYSA-N
XLogP5.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate
CID 177122527
tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
CID 70352105
tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate
CID 168825983
tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate
CID 70352106
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
CID 53392914
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate
CID 178183612
3,4-dimethoxybenzoic acid;methanol
CID 144580050
[2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid
CID 131735878
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate?
The IUPAC name of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate (CID 177122523) is tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate.
What is the SMILES notation for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate?
The canonical SMILES for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate is COc1cc(C(=O)OC(C)(C)C)ccc1OP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate?
The InChIKey is JAFSORCCTCDLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33O7P/c1-18(2,3)24-17(21)14-11-12-15(16(13-14)23-10)25-28(22,26-19(4,5)6)27-20(7,8)9/h11-13H,1-10H3.
What are the key properties of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate?
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate has a molecular weight of 416.45 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate is sourced from PubChem (CID 177122523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).