ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate

C21H27O6P — CID 67243065

IUPACethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate
SMILESCCOC(=O)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(C)C
InChIInChI=1S/C21H27O6P/c1-4-24-21(22)20(17(2)3)27-28(23,25-15-18-11-7-5-8-12-18)26-16-19-13-9-6-10-14-19/h5-14,17,20H,4,15-16H2,1-3H3
InChIKeyPFZBCVSKUIBYRW-UHFFFAOYSA-N
MW406.42 g/mol
LogP5.13
Rot. Bonds11

About ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate

ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate (PubChem CID 67243065) has the molecular formula C21H27O6P and a molecular weight of 406.42 g/mol. Its IUPAC name is ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate
PubChem CID67243065
Molecular FormulaC21H27O6P
Molecular Weight406.42 g/mol
Exact Mass406.15
IUPAC Nameethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate
SMILESCCOC(=O)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(C)C
InChIInChI=1S/C21H27O6P/c1-4-24-21(22)20(17(2)3)27-28(23,25-15-18-11-7-5-8-12-18)26-16-19-13-9-6-10-14-19/h5-14,17,20H,4,15-16H2,1-3H3
InChIKeyPFZBCVSKUIBYRW-UHFFFAOYSA-N
XLogP5.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate?
The IUPAC name of ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate (CID 67243065) is ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate.
What is the SMILES notation for ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate?
The canonical SMILES for ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate is CCOC(=O)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(C)C.
What is the InChIKey of ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate?
The InChIKey is PFZBCVSKUIBYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O6P/c1-4-24-21(22)20(17(2)3)27-28(23,25-15-18-11-7-5-8-12-18)26-16-19-13-9-6-10-14-19/h5-14,17,20H,4,15-16H2,1-3H3.
What are the key properties of ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate?
ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate has a molecular weight of 406.42 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate is sourced from PubChem (CID 67243065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).