tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate

C30H36BCl3O9 — CID 68977646

IUPACtris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate
SMILESCOc1ccc(COC[C@@H](Cl)OB(O[C@H](Cl)COCc2ccc(OC)cc2)O[C@H](Cl)COCc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H36BCl3O9/c1-35-25-10-4-22(5-11-25)16-38-19-28(32)41-31(42-29(33)20-39-17-23-6-12-26(36-2)13-7-23)43-30(34)21-40-18-24-8-14-27(37-3)15-9-24/h4-15,28-30H,16-21H2,1-3H3/t28-,29-,30-/m0/s1
InChIKeyOBZVSDCNBOGFLZ-DTXPUJKBSA-N
MW657.78 g/mol
LogP6.39
Rot. Bonds21

About tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate

tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate (PubChem CID 68977646) has the molecular formula C30H36BCl3O9 and a molecular weight of 657.78 g/mol. Its IUPAC name is tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate.

Molecular Properties

Compound Nametris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate
PubChem CID68977646
Molecular FormulaC30H36BCl3O9
Molecular Weight657.78 g/mol
Exact Mass656.15
IUPAC Nametris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate
SMILESCOc1ccc(COC[C@@H](Cl)OB(O[C@H](Cl)COCc2ccc(OC)cc2)O[C@H](Cl)COCc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H36BCl3O9/c1-35-25-10-4-22(5-11-25)16-38-19-28(32)41-31(42-29(33)20-39-17-23-6-12-26(36-2)13-7-23)43-30(34)21-40-18-24-8-14-27(37-3)15-9-24/h4-15,28-30H,16-21H2,1-3H3/t28-,29-,30-/m0/s1
InChIKeyOBZVSDCNBOGFLZ-DTXPUJKBSA-N
XLogP6.39
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[[(2R)-2-methylpent-3-enoxy]methyl]benzene
CID 71377965
1-methoxy-4-[[(2S)-2-methylhexa-3,5-dienoxy]methyl]benzene
CID 91404007
1-(2,4-dimethylpent-4-enoxymethyl)-4-methoxybenzene
CID 78130053
(E,4R)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpent-2-en-1-ol
CID 11010385
[(2R)-2-chloro-2-[(4-methoxyphenyl)methoxy]ethoxy]boronic acid
CID 68977647
(Z)-5-[(4-methoxyphenyl)methoxy]-4-methylpent-2-enal
CID 10657341
(2R,3S)-2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylbutan-1-ol
CID 10857567
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
1-(2-ethylbut-3-enoxymethyl)-4-methoxybenzene
CID 101467389
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
1-(ethylsulfanylmethoxymethyl)-4-methoxybenzene
CID 101098323

Frequently Asked Questions

What is the IUPAC name of tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate?
The IUPAC name of tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate (CID 68977646) is tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate.
What is the SMILES notation for tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate?
The canonical SMILES for tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate is COc1ccc(COC[C@@H](Cl)OB(O[C@H](Cl)COCc2ccc(OC)cc2)O[C@H](Cl)COCc2ccc(OC)cc2)cc1.
What is the InChIKey of tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate?
The InChIKey is OBZVSDCNBOGFLZ-DTXPUJKBSA-N. The full InChI is InChI=1S/C30H36BCl3O9/c1-35-25-10-4-22(5-11-25)16-38-19-28(32)41-31(42-29(33)20-39-17-23-6-12-26(36-2)13-7-23)43-30(34)21-40-18-24-8-14-27(37-3)15-9-24/h4-15,28-30H,16-21H2,1-3H3/t28-,29-,30-/m0/s1.
What are the key properties of tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate?
tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate has a molecular weight of 657.78 g/mol, XLogP of 6.39, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(1R)-1-chloro-2-[(4-methoxyphenyl)methoxy]ethyl] borate is sourced from PubChem (CID 68977646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).