bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate

C20H25Cl2O6P — CID 21023152

IUPACbis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate
SMILESCC(COCc1ccc(Cl)cc1)OP(=O)(O)OC(C)COCc1ccc(Cl)cc1
InChIInChI=1S/C20H25Cl2O6P/c1-15(11-25-13-17-3-7-19(21)8-4-17)27-29(23,24)28-16(2)12-26-14-18-5-9-20(22)10-6-18/h3-10,15-16H,11-14H2,1-2H3,(H,23,24)
InChIKeyPDXMCXIEGZMTAK-UHFFFAOYSA-N
MW463.29 g/mol
LogP5.64
Rot. Bonds12

About bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate

bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate (PubChem CID 21023152) has the molecular formula C20H25Cl2O6P and a molecular weight of 463.29 g/mol. Its IUPAC name is bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Namebis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate
PubChem CID21023152
Molecular FormulaC20H25Cl2O6P
Molecular Weight463.29 g/mol
Exact Mass462.08
IUPAC Namebis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate
SMILESCC(COCc1ccc(Cl)cc1)OP(=O)(O)OC(C)COCc1ccc(Cl)cc1
InChIInChI=1S/C20H25Cl2O6P/c1-15(11-25-13-17-3-7-19(21)8-4-17)27-29(23,24)28-16(2)12-26-14-18-5-9-20(22)10-6-18/h3-10,15-16H,11-14H2,1-2H3,(H,23,24)
InChIKeyPDXMCXIEGZMTAK-UHFFFAOYSA-N
XLogP5.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.29
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[(4-chlorophenyl)methoxy]propanoic acid
CID 68714535
2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride
CID 65131172
(2R)-1-[(4-chlorophenyl)methylsulfonyl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977014
1-[(4-chlorophenyl)methoxy]ethanol
CID 134444684
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
1-chloro-3-[(4-chlorophenyl)methoxy]propan-2-one
CID 170561692
1-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethanone
CID 65126049
1-[(4-chlorophenyl)methoxy]pentan-2-one
CID 65126623
1-[(4-chlorophenyl)methyl]-5-[4-(2-methylpropoxymethyl)phenyl]pyridin-2-one
CID 69443395
1-chloro-4-(propan-2-yloxymethyl)benzene
CID 23548339
1-(butan-2-ylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol chloride
CID 53313843
(2R)-1-(tert-butylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 7024938

Frequently Asked Questions

What is the IUPAC name of bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate?
The IUPAC name of bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate (CID 21023152) is bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate.
What is the SMILES notation for bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate?
The canonical SMILES for bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate is CC(COCc1ccc(Cl)cc1)OP(=O)(O)OC(C)COCc1ccc(Cl)cc1.
What is the InChIKey of bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate?
The InChIKey is PDXMCXIEGZMTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2O6P/c1-15(11-25-13-17-3-7-19(21)8-4-17)27-29(23,24)28-16(2)12-26-14-18-5-9-20(22)10-6-18/h3-10,15-16H,11-14H2,1-2H3,(H,23,24).
What are the key properties of bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate?
bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate has a molecular weight of 463.29 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[(4-chlorophenyl)methoxy]propan-2-yl] hydrogen phosphate is sourced from PubChem (CID 21023152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).