4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene

C16H18ClO3P — CID 102057999

IUPAC4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene
SMILESCc1cc(C)cc(OP(=O)(Cl)Oc2ccc(C)c(C)c2)c1
InChIInChI=1S/C16H18ClO3P/c1-11-7-12(2)9-16(8-11)20-21(17,18)19-15-6-5-13(3)14(4)10-15/h5-10H,1-4H3
InChIKeyLLPLRUFELKNMFF-UHFFFAOYSA-N
MW324.74 g/mol
LogP5.72
Rot. Bonds4

About 4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene

4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene (PubChem CID 102057999) has the molecular formula C16H18ClO3P and a molecular weight of 324.74 g/mol. Its IUPAC name is 4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene
PubChem CID102057999
Molecular FormulaC16H18ClO3P
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Name4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene
SMILESCc1cc(C)cc(OP(=O)(Cl)Oc2ccc(C)c(C)c2)c1
InChIInChI=1S/C16H18ClO3P/c1-11-7-12(2)9-16(8-11)20-21(17,18)19-15-6-5-13(3)14(4)10-15/h5-10H,1-4H3
InChIKeyLLPLRUFELKNMFF-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.74
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3,5-dimethylphenyl) naphthalen-2-yl phosphate
CID 139980297
(3,4-dimethylphenoxy)-(2-methylphenyl)phosphinic acid
CID 87625044
1-[amino(methyl)phosphoryl]oxy-3,5-dimethylbenzene
CID 11864137
(3,4-dimethylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane
CID 23525793
4-[chloro(ethoxy)phosphoryl]oxy-2-methyl-1-methylsulfanylbenzene
CID 3084850
3-(3,4-dimethylphenoxy)-5-methylbenzamide
CID 143152048
N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline
CID 11859810
2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylphenoxy)ethyl]acetamide
CID 19174002
1,2-dimethyl-4-(4-methylphenoxy)benzene
CID 15324949
formaldehyde;4-methoxy-1,2-dimethylbenzene
CID 157089381
4-bis(3,5-dimethylphenyl)phosphoryl-1,2-dimethylbenzene
CID 132583312
4-[butyl(propoxy)phosphoryl]oxy-1,2-dimethylbenzene
CID 91711632

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene?
The IUPAC name of 4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene (CID 102057999) is 4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene.
What is the SMILES notation for 4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene?
The canonical SMILES for 4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene is Cc1cc(C)cc(OP(=O)(Cl)Oc2ccc(C)c(C)c2)c1.
What is the InChIKey of 4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene?
The InChIKey is LLPLRUFELKNMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClO3P/c1-11-7-12(2)9-16(8-11)20-21(17,18)19-15-6-5-13(3)14(4)10-15/h5-10H,1-4H3.
What are the key properties of 4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene?
4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene has a molecular weight of 324.74 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene is sourced from PubChem (CID 102057999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).