1-bis(2-propylphenoxy)phosphorylpropan-2-one

C21H27O4P — CID 176899425

IUPAC1-bis(2-propylphenoxy)phosphorylpropan-2-one
SMILESCCCc1ccccc1OP(=O)(CC(C)=O)Oc1ccccc1CCC
InChIInChI=1S/C21H27O4P/c1-4-10-18-12-6-8-14-20(18)24-26(23,16-17(3)22)25-21-15-9-7-13-19(21)11-5-2/h6-9,12-15H,4-5,10-11,16H2,1-3H3
InChIKeyLUENNTFWBIFNHD-UHFFFAOYSA-N
MW374.42 g/mol
LogP5.83
Rot. Bonds10

About 1-bis(2-propylphenoxy)phosphorylpropan-2-one

1-bis(2-propylphenoxy)phosphorylpropan-2-one (PubChem CID 176899425) has the molecular formula C21H27O4P and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-bis(2-propylphenoxy)phosphorylpropan-2-one.

Molecular Properties

Compound Name1-bis(2-propylphenoxy)phosphorylpropan-2-one
PubChem CID176899425
Molecular FormulaC21H27O4P
Molecular Weight374.42 g/mol
Exact Mass374.16
IUPAC Name1-bis(2-propylphenoxy)phosphorylpropan-2-one
SMILESCCCc1ccccc1OP(=O)(CC(C)=O)Oc1ccccc1CCC
InChIInChI=1S/C21H27O4P/c1-4-10-18-12-6-8-14-20(18)24-26(23,16-17(3)22)25-21-15-9-7-13-19(21)11-5-2/h6-9,12-15H,4-5,10-11,16H2,1-3H3
InChIKeyLUENNTFWBIFNHD-UHFFFAOYSA-N
XLogP5.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-propylphenyl) carbonate
CID 66781525
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
1-ethyl-2-[ethyl-(2-ethylphenoxy)phosphoryl]oxybenzene
CID 87155659
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
lithium (2-octylphenyl) phosphate
CID 21408120
dialuminum;tris((2-nonylphenyl) phosphate)
CID 173352283
(2-propylphenyl) hydrogen sulfite
CID 141345430
(2-propylphenyl) hydrogen sulfate
CID 22461372
sodium;hydride;(2-octylphenyl) dihydrogen phosphate
CID 173327470

Frequently Asked Questions

What is the IUPAC name of 1-bis(2-propylphenoxy)phosphorylpropan-2-one?
The IUPAC name of 1-bis(2-propylphenoxy)phosphorylpropan-2-one (CID 176899425) is 1-bis(2-propylphenoxy)phosphorylpropan-2-one.
What is the SMILES notation for 1-bis(2-propylphenoxy)phosphorylpropan-2-one?
The canonical SMILES for 1-bis(2-propylphenoxy)phosphorylpropan-2-one is CCCc1ccccc1OP(=O)(CC(C)=O)Oc1ccccc1CCC.
What is the InChIKey of 1-bis(2-propylphenoxy)phosphorylpropan-2-one?
The InChIKey is LUENNTFWBIFNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O4P/c1-4-10-18-12-6-8-14-20(18)24-26(23,16-17(3)22)25-21-15-9-7-13-19(21)11-5-2/h6-9,12-15H,4-5,10-11,16H2,1-3H3.
What are the key properties of 1-bis(2-propylphenoxy)phosphorylpropan-2-one?
1-bis(2-propylphenoxy)phosphorylpropan-2-one has a molecular weight of 374.42 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(2-propylphenoxy)phosphorylpropan-2-one is sourced from PubChem (CID 176899425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).