diphenoxyphosphoryl 4-propylbenzoate

C22H21O5P — CID 175195259

IUPACdiphenoxyphosphoryl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C22H21O5P/c1-2-9-18-14-16-19(17-15-18)22(23)27-28(24,25-20-10-5-3-6-11-20)26-21-12-7-4-8-13-21/h3-8,10-17H,2,9H2,1H3
InChIKeyFDCSJKOZUXNRNJ-UHFFFAOYSA-N
MW396.38 g/mol
LogP6.06
Rot. Bonds8

About diphenoxyphosphoryl 4-propylbenzoate

diphenoxyphosphoryl 4-propylbenzoate (PubChem CID 175195259) has the molecular formula C22H21O5P and a molecular weight of 396.38 g/mol. Its IUPAC name is diphenoxyphosphoryl 4-propylbenzoate.

Molecular Properties

Compound Namediphenoxyphosphoryl 4-propylbenzoate
PubChem CID175195259
Molecular FormulaC22H21O5P
Molecular Weight396.38 g/mol
Exact Mass396.11
IUPAC Namediphenoxyphosphoryl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C22H21O5P/c1-2-9-18-14-16-19(17-15-18)22(23)27-28(24,25-20-10-5-3-6-11-20)26-21-12-7-4-8-13-21/h3-8,10-17H,2,9H2,1H3
InChIKeyFDCSJKOZUXNRNJ-UHFFFAOYSA-N
XLogP6.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 56.06
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-ethylbenzoate
CID 175366295
phenyl 4-octadecylbenzoate
CID 23321542
(4-phenylpiperidin-4-yl) 4-propylbenzoate
CID 167316093
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
ethyl 4-hydroxybenzoate;propylbenzene
CID 174891390
dinaphthalen-1-yl (4-propylphenyl) phosphate
CID 139980306
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
benzoyl phenyl phosphate
CID 21138904
ethane;4-propylbenzoic acid
CID 91047964
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
(4-methylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate
CID 139980315
diphenyl 5-phenylpent-1-en-2-yl phosphate
CID 142711639

Frequently Asked Questions

What is the IUPAC name of diphenoxyphosphoryl 4-propylbenzoate?
The IUPAC name of diphenoxyphosphoryl 4-propylbenzoate (CID 175195259) is diphenoxyphosphoryl 4-propylbenzoate.
What is the SMILES notation for diphenoxyphosphoryl 4-propylbenzoate?
The canonical SMILES for diphenoxyphosphoryl 4-propylbenzoate is CCCc1ccc(C(=O)OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of diphenoxyphosphoryl 4-propylbenzoate?
The InChIKey is FDCSJKOZUXNRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O5P/c1-2-9-18-14-16-19(17-15-18)22(23)27-28(24,25-20-10-5-3-6-11-20)26-21-12-7-4-8-13-21/h3-8,10-17H,2,9H2,1H3.
What are the key properties of diphenoxyphosphoryl 4-propylbenzoate?
diphenoxyphosphoryl 4-propylbenzoate has a molecular weight of 396.38 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxyphosphoryl 4-propylbenzoate is sourced from PubChem (CID 175195259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).