tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate

C33H39O10P — CID 53392914

IUPACtert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)OC(C)(C)C)cc2)Oc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C33H39O10P/c1-31(2,3)38-28(34)22-10-16-25(17-11-22)41-44(37,42-26-18-12-23(13-19-26)29(35)39-32(4,5)6)43-27-20-14-24(15-21-27)30(36)40-33(7,8)9/h10-21H,1-9H3
InChIKeyXAFNAOKZWGCNDB-UHFFFAOYSA-N
MW626.64 g/mol
LogP8.20
Rot. Bonds9

About tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate

tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate (PubChem CID 53392914) has the molecular formula C33H39O10P and a molecular weight of 626.64 g/mol. Its IUPAC name is tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
PubChem CID53392914
Molecular FormulaC33H39O10P
Molecular Weight626.64 g/mol
Exact Mass626.23
IUPAC Nametert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)OC(C)(C)C)cc2)Oc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C33H39O10P/c1-31(2,3)38-28(34)22-10-16-25(17-11-22)41-44(37,42-26-18-12-23(13-19-26)29(35)39-32(4,5)6)43-27-20-14-24(15-21-27)30(36)40-33(7,8)9/h10-21H,1-9H3
InChIKeyXAFNAOKZWGCNDB-UHFFFAOYSA-N
XLogP8.20
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 70440346
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CID 67484052
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
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CID 162139404
CID 162139404
tert-butyl 4-(dimethylcarbamoyl)benzoate
CID 138647687
tert-butyl 4-(hydroxymethyl)benzoate
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tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate?
The IUPAC name of tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate (CID 53392914) is tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate.
What is the SMILES notation for tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate?
The canonical SMILES for tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate is CC(C)(C)OC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)OC(C)(C)C)cc2)Oc2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate?
The InChIKey is XAFNAOKZWGCNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39O10P/c1-31(2,3)38-28(34)22-10-16-25(17-11-22)41-44(37,42-26-18-12-23(13-19-26)29(35)39-32(4,5)6)43-27-20-14-24(15-21-27)30(36)40-33(7,8)9/h10-21H,1-9H3.
What are the key properties of tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate?
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate has a molecular weight of 626.64 g/mol, XLogP of 8.20, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate is sourced from PubChem (CID 53392914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).