[(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate

C26H27O6P — CID 101411404

IUPAC[(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate
SMILESCOC[C@H](COCc1cccc(C#Cc2ccc(-c3ccccc3)cc2)c1)OP(=O)(O)OC
InChIInChI=1S/C26H27O6P/c1-29-19-26(32-33(27,28)30-2)20-31-18-23-8-6-7-22(17-23)12-11-21-13-15-25(16-14-21)24-9-4-3-5-10-24/h3-10,13-17,26H,18-20H2,1-2H3,(H,27,28)/t26-/m1/s1
InChIKeyCNQRSOUNYCNFBJ-AREMUKBSSA-N
MW466.47 g/mol
LogP5.05
Rot. Bonds10

About [(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate

[(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate (PubChem CID 101411404) has the molecular formula C26H27O6P and a molecular weight of 466.47 g/mol. Its IUPAC name is [(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate
PubChem CID101411404
Molecular FormulaC26H27O6P
Molecular Weight466.47 g/mol
Exact Mass466.15
IUPAC Name[(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate
SMILESCOC[C@H](COCc1cccc(C#Cc2ccc(-c3ccccc3)cc2)c1)OP(=O)(O)OC
InChIInChI=1S/C26H27O6P/c1-29-19-26(32-33(27,28)30-2)20-31-18-23-8-6-7-22(17-23)12-11-21-13-15-25(16-14-21)24-9-4-3-5-10-24/h3-10,13-17,26H,18-20H2,1-2H3,(H,27,28)/t26-/m1/s1
InChIKeyCNQRSOUNYCNFBJ-AREMUKBSSA-N
XLogP5.05
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid
CID 102136776
3-[3-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 103179506
[(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate
CID 101421218
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
(1-methoxy-3-phenoxypropan-2-yl) dihydrogen phosphate
CID 21023120
1,3-bis(2-methoxyethoxymethyl)benzene
CID 14086847
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]phenyl]ethynyl]benzene
CID 102087372
3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide
CID 91560217
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
2,3-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxymethylbenzene
CID 139525451
2,3-dimethoxypropoxymethylbenzene;ethane;pyrene
CID 161050908
(2R)-4-(4-methylphenyl)-1-phenylmethoxybut-3-yn-2-ol
CID 14447497

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate?
The IUPAC name of [(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate (CID 101411404) is [(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate?
The canonical SMILES for [(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate is COC[C@H](COCc1cccc(C#Cc2ccc(-c3ccccc3)cc2)c1)OP(=O)(O)OC.
What is the InChIKey of [(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate?
The InChIKey is CNQRSOUNYCNFBJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27O6P/c1-29-19-26(32-33(27,28)30-2)20-31-18-23-8-6-7-22(17-23)12-11-21-13-15-25(16-14-21)24-9-4-3-5-10-24/h3-10,13-17,26H,18-20H2,1-2H3,(H,27,28)/t26-/m1/s1.
What are the key properties of [(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate?
[(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate has a molecular weight of 466.47 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxy-3-[[3-[2-(4-phenylphenyl)ethynyl]phenyl]methoxy]propan-2-yl] methyl hydrogen phosphate is sourced from PubChem (CID 101411404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).