[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate

C25H27O7P — CID 67374900

IUPAC[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(CCOP(=O)(OCc2ccccc2)OCc2ccccc2)ccc1OC(C)=O
InChIInChI=1S/C25H27O7P/c1-20(26)32-24-14-13-21(17-25(24)28-2)15-16-29-33(27,30-18-22-9-5-3-6-10-22)31-19-23-11-7-4-8-12-23/h3-14,17H,15-16,18-19H2,1-2H3
InChIKeyKRFKNNRCBLFEFK-UHFFFAOYSA-N
MW470.46 g/mol
LogP5.72
Rot. Bonds12

About [4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate

[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate (PubChem CID 67374900) has the molecular formula C25H27O7P and a molecular weight of 470.46 g/mol. Its IUPAC name is [4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate
PubChem CID67374900
Molecular FormulaC25H27O7P
Molecular Weight470.46 g/mol
Exact Mass470.15
IUPAC Name[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(CCOP(=O)(OCc2ccccc2)OCc2ccccc2)ccc1OC(C)=O
InChIInChI=1S/C25H27O7P/c1-20(26)32-24-14-13-21(17-25(24)28-2)15-16-29-33(27,30-18-22-9-5-3-6-10-22)31-19-23-11-7-4-8-12-23/h3-14,17H,15-16,18-19H2,1-2H3
InChIKeyKRFKNNRCBLFEFK-UHFFFAOYSA-N
XLogP5.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
CID 156696041
2-methoxy-4-(2-methoxyethyl)-1-phenylmethoxybenzene
CID 135032978
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate
CID 158828112

Frequently Asked Questions

What is the IUPAC name of [4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate (CID 67374900) is [4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate is COc1cc(CCOP(=O)(OCc2ccccc2)OCc2ccccc2)ccc1OC(C)=O.
What is the InChIKey of [4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate?
The InChIKey is KRFKNNRCBLFEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27O7P/c1-20(26)32-24-14-13-21(17-25(24)28-2)15-16-29-33(27,30-18-22-9-5-3-6-10-22)31-19-23-11-7-4-8-12-23/h3-14,17H,15-16,18-19H2,1-2H3.
What are the key properties of [4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate?
[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate has a molecular weight of 470.46 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 67374900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).