4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline

C16H14Cl2N2O — CID 44587498

IUPAC4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline
SMILESCOc1cc2cccnc2c2nc(C)c(CCCl)c(Cl)c12
InChIInChI=1S/C16H14Cl2N2O/c1-9-11(5-6-17)14(18)13-12(21-2)8-10-4-3-7-19-15(10)16(13)20-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyOWXSHCOTHPTTCL-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.53
Rot. Bonds3

About 4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline

4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline (PubChem CID 44587498) has the molecular formula C16H14Cl2N2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline.

Molecular Properties

Compound Name4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline
PubChem CID44587498
Molecular FormulaC16H14Cl2N2O
Molecular Weight321.21 g/mol
Exact Mass320.05
IUPAC Name4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline
SMILESCOc1cc2cccnc2c2nc(C)c(CCCl)c(Cl)c12
InChIInChI=1S/C16H14Cl2N2O/c1-9-11(5-6-17)14(18)13-12(21-2)8-10-4-3-7-19-15(10)16(13)20-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyOWXSHCOTHPTTCL-UHFFFAOYSA-N
XLogP4.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline?
The IUPAC name of 4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline (CID 44587498) is 4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline.
What is the SMILES notation for 4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline?
The canonical SMILES for 4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline is COc1cc2cccnc2c2nc(C)c(CCCl)c(Cl)c12.
What is the InChIKey of 4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline?
The InChIKey is OWXSHCOTHPTTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O/c1-9-11(5-6-17)14(18)13-12(21-2)8-10-4-3-7-19-15(10)16(13)20-9/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline?
4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline has a molecular weight of 321.21 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline is sourced from PubChem (CID 44587498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).