4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

C19H23Cl2O3P — CID 162464815

IUPAC4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
SMILESCc1cc(OCP(=O)(Cl)Cl)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H23Cl2O3P/c1-12(2)17-9-15(5-6-19(17)22)10-18-13(3)7-16(8-14(18)4)24-11-25(20,21)23/h5-9,12,22H,10-11H2,1-4H3
InChIKeyCMANUCBVACGRJH-UHFFFAOYSA-N
MW401.27 g/mol
LogP6.73
Rot. Bonds6

About 4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (PubChem CID 162464815) has the molecular formula C19H23Cl2O3P and a molecular weight of 401.27 g/mol. Its IUPAC name is 4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
PubChem CID162464815
Molecular FormulaC19H23Cl2O3P
Molecular Weight401.27 g/mol
Exact Mass400.08
IUPAC Name4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
SMILESCc1cc(OCP(=O)(Cl)Cl)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H23Cl2O3P/c1-12(2)17-9-15(5-6-19(17)22)10-18-13(3)7-16(8-14(18)4)24-11-25(20,21)23/h5-9,12,22H,10-11H2,1-4H3
InChIKeyCMANUCBVACGRJH-UHFFFAOYSA-N
XLogP6.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.27
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate
CID 71038672
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620
2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate
CID 159636615
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
propyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122498822
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid
CID 15942558

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
The IUPAC name of 4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (CID 162464815) is 4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
The canonical SMILES for 4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is Cc1cc(OCP(=O)(Cl)Cl)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
The InChIKey is CMANUCBVACGRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2O3P/c1-12(2)17-9-15(5-6-19(17)22)10-18-13(3)7-16(8-14(18)4)24-11-25(20,21)23/h5-9,12,22H,10-11H2,1-4H3.
What are the key properties of 4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol has a molecular weight of 401.27 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is sourced from PubChem (CID 162464815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).