diphenoxyphosphoryl 4-ethylbenzoate

C21H19O5P — CID 175366295

IUPACdiphenoxyphosphoryl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C21H19O5P/c1-2-17-13-15-18(16-14-17)21(22)26-27(23,24-19-9-5-3-6-10-19)25-20-11-7-4-8-12-20/h3-16H,2H2,1H3
InChIKeyQFXPDUSFQVYRAS-UHFFFAOYSA-N
MW382.35 g/mol
LogP5.67
Rot. Bonds7

About diphenoxyphosphoryl 4-ethylbenzoate

diphenoxyphosphoryl 4-ethylbenzoate (PubChem CID 175366295) has the molecular formula C21H19O5P and a molecular weight of 382.35 g/mol. Its IUPAC name is diphenoxyphosphoryl 4-ethylbenzoate.

Molecular Properties

Compound Namediphenoxyphosphoryl 4-ethylbenzoate
PubChem CID175366295
Molecular FormulaC21H19O5P
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Namediphenoxyphosphoryl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C21H19O5P/c1-2-17-13-15-18(16-14-17)21(22)26-27(23,24-19-9-5-3-6-10-19)25-20-11-7-4-8-12-20/h3-16H,2H2,1H3
InChIKeyQFXPDUSFQVYRAS-UHFFFAOYSA-N
XLogP5.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diphenoxyphosphoryl 4-propylbenzoate
CID 175195259
benzoyl phenyl phosphate
CID 21138904
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948
2-(4-ethylphenyl)-1-(4-phenoxyphenyl)ethanone
CID 158282990
1-(4-ethylphenyl)-3-phenoxypropan-1-one
CID 62545024
N'-[2-(4-ethylphenoxy)acetyl]-4-(2-phenoxyethoxy)benzohydrazide
CID 4952907
4-oxopent-2-en-2-yl diphenyl phosphate
CID 71319134
bis(4-ethylphenoxy)phosphoryl-(4-methylphenyl)methanone
CID 87156122
N-(4-ethylphenyl)-4-(phenoxymethyl)benzamide
CID 2195613
N-(2-benzamidoethyl)-4-ethylbenzamide
CID 84532761
benzyl phenyl phosphono phosphate
CID 150753839

Frequently Asked Questions

What is the IUPAC name of diphenoxyphosphoryl 4-ethylbenzoate?
The IUPAC name of diphenoxyphosphoryl 4-ethylbenzoate (CID 175366295) is diphenoxyphosphoryl 4-ethylbenzoate.
What is the SMILES notation for diphenoxyphosphoryl 4-ethylbenzoate?
The canonical SMILES for diphenoxyphosphoryl 4-ethylbenzoate is CCc1ccc(C(=O)OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of diphenoxyphosphoryl 4-ethylbenzoate?
The InChIKey is QFXPDUSFQVYRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O5P/c1-2-17-13-15-18(16-14-17)21(22)26-27(23,24-19-9-5-3-6-10-19)25-20-11-7-4-8-12-20/h3-16H,2H2,1H3.
What are the key properties of diphenoxyphosphoryl 4-ethylbenzoate?
diphenoxyphosphoryl 4-ethylbenzoate has a molecular weight of 382.35 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxyphosphoryl 4-ethylbenzoate is sourced from PubChem (CID 175366295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).