3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane

C28H27Cl2OP — CID 88737504

IUPAC3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane
SMILESCOc1cc(C)c(CCl)c(Cl)c1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C10H12Cl2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-4-9(13-3)7(2)10(12)8(6)5-11/h1-15H;4H,5H2,1-3H3
InChIKeyOFQZLZSIMPHXCN-UHFFFAOYSA-N
MW481.40 g/mol
LogP7.15
Rot. Bonds5

About 3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane

3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane (PubChem CID 88737504) has the molecular formula C28H27Cl2OP and a molecular weight of 481.40 g/mol. Its IUPAC name is 3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane.

Molecular Properties

Compound Name3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane
PubChem CID88737504
Molecular FormulaC28H27Cl2OP
Molecular Weight481.40 g/mol
Exact Mass480.12
IUPAC Name3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane
SMILESCOc1cc(C)c(CCl)c(Cl)c1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C10H12Cl2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-4-9(13-3)7(2)10(12)8(6)5-11/h1-15H;4H,5H2,1-3H3
InChIKeyOFQZLZSIMPHXCN-UHFFFAOYSA-N
XLogP7.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane?
The IUPAC name of 3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane (CID 88737504) is 3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane.
What is the SMILES notation for 3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane?
The canonical SMILES for 3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane is COc1cc(C)c(CCl)c(Cl)c1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane?
The InChIKey is OFQZLZSIMPHXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C10H12Cl2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-4-9(13-3)7(2)10(12)8(6)5-11/h1-15H;4H,5H2,1-3H3.
What are the key properties of 3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane?
3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane has a molecular weight of 481.40 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane is sourced from PubChem (CID 88737504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).