4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

C28H31Cl2O5P — CID 44589225

IUPAC4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
SMILESCc1cc(OC[P@@]2(=O)OCC[C@@H](c3cc(Cl)cc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C28H31Cl2O5P/c1-17(2)25-11-20(5-6-27(25)31)12-26-18(3)9-24(10-19(26)4)33-16-36(32)34-8-7-28(35-36)21-13-22(29)15-23(30)14-21/h5-6,9-11,13-15,17,28,31H,7-8,12,16H2,1-4H3/t28-,36+/m0/s1
InChIKeyOETHFTSGLXSWSE-CZZIKKGSSA-N
MW549.43 g/mol
LogP8.74
Rot. Bonds7

About 4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (PubChem CID 44589225) has the molecular formula C28H31Cl2O5P and a molecular weight of 549.43 g/mol. Its IUPAC name is 4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
PubChem CID44589225
Molecular FormulaC28H31Cl2O5P
Molecular Weight549.43 g/mol
Exact Mass548.13
IUPAC Name4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
SMILESCc1cc(OC[P@@]2(=O)OCC[C@@H](c3cc(Cl)cc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C28H31Cl2O5P/c1-17(2)25-11-20(5-6-27(25)31)12-26-18(3)9-24(10-19(26)4)33-16-36(32)34-8-7-28(35-36)21-13-22(29)15-23(30)14-21/h5-6,9-11,13-15,17,28,31H,7-8,12,16H2,1-4H3/t28-,36+/m0/s1
InChIKeyOETHFTSGLXSWSE-CZZIKKGSSA-N
XLogP8.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol with MolForge

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Related Compounds

Mb07811
CID 15942005
(4S)-4-(3-chlorophenyl)-2-[(3,5-dimethyl-4-(4-hydroxy-3-isopropylbenzyl)phenoxy)methyl]-2-oxido-[1,3,2]-dioxaphosphonane
CID 11998611
4-[[4-[[(2R,4S)-4-(3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 15940569
4-[[4-[[(2R,4S)-4-(4-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 25149233
4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol
CID 46905048
[3,5-Dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid
CID 11998091
4-[[4-[[(2S,4S)-4-(3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 15940568
4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 57629203
4-[[2,6-Dichloro-4-[[methoxy(methyl)phosphoryl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 57629229
4-[[4-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 57629253
4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 57629353
Ethyl[(3,5-dichloro-4-(3-(4-fluorobenzyl)-4-hydroxybenzyl)phenoxy)methyl]methylphosphinate
CID 68957549

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
The IUPAC name of 4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (CID 44589225) is 4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
The canonical SMILES for 4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3cc(Cl)cc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
The InChIKey is OETHFTSGLXSWSE-CZZIKKGSSA-N. The full InChI is InChI=1S/C28H31Cl2O5P/c1-17(2)25-11-20(5-6-27(25)31)12-26-18(3)9-24(10-19(26)4)33-16-36(32)34-8-7-28(35-36)21-13-22(29)15-23(30)14-21/h5-6,9-11,13-15,17,28,31H,7-8,12,16H2,1-4H3/t28-,36+/m0/s1.
What are the key properties of 4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol has a molecular weight of 549.43 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is sourced from PubChem (CID 44589225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).