methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate

C22H38O8P2 — CID 90976006

IUPACmethyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H38O8P2/c1-15(2)27-31(24,28-16(3)4)21(32(25,29-17(5)6)30-18(7)8)14-19-10-12-20(13-11-19)22(23)26-9/h10-13,15-18,21H,14H2,1-9H3
InChIKeyLNGLBZPUMUUUPV-UHFFFAOYSA-N
MW492.49 g/mol
LogP6.43
Rot. Bonds13

About methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate

methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate (PubChem CID 90976006) has the molecular formula C22H38O8P2 and a molecular weight of 492.49 g/mol. Its IUPAC name is methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate
PubChem CID90976006
Molecular FormulaC22H38O8P2
Molecular Weight492.49 g/mol
Exact Mass492.20
IUPAC Namemethyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H38O8P2/c1-15(2)27-31(24,28-16(3)4)21(32(25,29-17(5)6)30-18(7)8)14-19-10-12-20(13-11-19)22(23)26-9/h10-13,15-18,21H,14H2,1-9H3
InChIKeyLNGLBZPUMUUUPV-UHFFFAOYSA-N
XLogP6.43
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide
CID 166868032
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate
CID 138740955
methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961
methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate
CID 21210966
methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate
CID 21210999
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate
CID 11381321
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate?
The IUPAC name of methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate (CID 90976006) is methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate is COC(=O)c1ccc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate?
The InChIKey is LNGLBZPUMUUUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O8P2/c1-15(2)27-31(24,28-16(3)4)21(32(25,29-17(5)6)30-18(7)8)14-19-10-12-20(13-11-19)22(23)26-9/h10-13,15-18,21H,14H2,1-9H3.
What are the key properties of methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate?
methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate has a molecular weight of 492.49 g/mol, XLogP of 6.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate is sourced from PubChem (CID 90976006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).