benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite

C29H37N2O8P — CID 171528895

IUPACbenzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite
SMILESCOCC(COP(OCc1ccccc1)OCC1CCC(n2ccc(=O)[nH]c2=O)O1)OCc1ccc(C)c(C)c1
InChIInChI=1S/C29H37N2O8P/c1-21-9-10-24(15-22(21)2)16-35-26(18-34-3)20-38-40(36-17-23-7-5-4-6-8-23)37-19-25-11-12-28(39-25)31-14-13-27(32)30-29(31)33/h4-10,13-15,25-26,28H,11-12,16-20H2,1-3H3,(H,30,32,33)
InChIKeyNLZNOTZGZGAZTK-UHFFFAOYSA-N
MW572.60 g/mol
LogP4.54
Rot. Bonds15

About benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite

benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite (PubChem CID 171528895) has the molecular formula C29H37N2O8P and a molecular weight of 572.60 g/mol. Its IUPAC name is benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite.

Molecular Properties

Compound Namebenzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite
PubChem CID171528895
Molecular FormulaC29H37N2O8P
Molecular Weight572.60 g/mol
Exact Mass572.23
IUPAC Namebenzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite
SMILESCOCC(COP(OCc1ccccc1)OCC1CCC(n2ccc(=O)[nH]c2=O)O1)OCc1ccc(C)c(C)c1
InChIInChI=1S/C29H37N2O8P/c1-21-9-10-24(15-22(21)2)16-35-26(18-34-3)20-38-40(36-17-23-7-5-4-6-8-23)37-19-25-11-12-28(39-25)31-14-13-27(32)30-29(31)33/h4-10,13-15,25-26,28H,11-12,16-20H2,1-3H3,(H,30,32,33)
InChIKeyNLZNOTZGZGAZTK-UHFFFAOYSA-N
XLogP4.54
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium
CID 171528651
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]amino]propanoate
CID 144948853
1-[(2R,5S)-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70849208
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-diethoxy-hydroxyphosphanium
CID 172580649
[4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate
CID 166712934
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetaldehyde;methoxymethane
CID 178082508
1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082493
1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 23261037
1-[5-[(6,7,8-trimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 172580678
1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 178060841

Frequently Asked Questions

What is the IUPAC name of benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite?
The IUPAC name of benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite (CID 171528895) is benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite.
What is the SMILES notation for benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite?
The canonical SMILES for benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite is COCC(COP(OCc1ccccc1)OCC1CCC(n2ccc(=O)[nH]c2=O)O1)OCc1ccc(C)c(C)c1.
What is the InChIKey of benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite?
The InChIKey is NLZNOTZGZGAZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N2O8P/c1-21-9-10-24(15-22(21)2)16-35-26(18-34-3)20-38-40(36-17-23-7-5-4-6-8-23)37-19-25-11-12-28(39-25)31-14-13-27(32)30-29(31)33/h4-10,13-15,25-26,28H,11-12,16-20H2,1-3H3,(H,30,32,33).
What are the key properties of benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite?
benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite has a molecular weight of 572.60 g/mol, XLogP of 4.54, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [2-[(3,4-dimethylphenyl)methoxy]-3-methoxypropyl] [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphite is sourced from PubChem (CID 171528895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).