bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one

C16H19Cl3O6P+ — CID 57350031

IUPACbis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cl)c(=O)oc2cc(O)ccc12.O=[P+](OCCCCl)OCCCCl
InChIInChI=1S/C10H7ClO3.C6H12Cl2O3P/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11;7-3-1-5-10-12(9)11-6-2-4-8/h2-4,12H,1H3;1-6H2/q;+1
InChIKeyBPYOJRXJVQDJHP-UHFFFAOYSA-N
MW444.66 g/mol
LogP5.40
Rot. Bonds8

About bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one

bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one (PubChem CID 57350031) has the molecular formula C16H19Cl3O6P+ and a molecular weight of 444.66 g/mol. Its IUPAC name is bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Namebis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one
PubChem CID57350031
Molecular FormulaC16H19Cl3O6P+
Molecular Weight444.66 g/mol
Exact Mass443.00
IUPAC Namebis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cl)c(=O)oc2cc(O)ccc12.O=[P+](OCCCCl)OCCCCl
InChIInChI=1S/C10H7ClO3.C6H12Cl2O3P/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11;7-3-1-5-10-12(9)11-6-2-4-8/h2-4,12H,1H3;1-6H2/q;+1
InChIKeyBPYOJRXJVQDJHP-UHFFFAOYSA-N
XLogP5.40
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one (CID 57350031) is bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one is Cc1c(Cl)c(=O)oc2cc(O)ccc12.O=[P+](OCCCCl)OCCCCl.
What is the InChIKey of bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one?
The InChIKey is BPYOJRXJVQDJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO3.C6H12Cl2O3P/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11;7-3-1-5-10-12(9)11-6-2-4-8/h2-4,12H,1H3;1-6H2/q;+1.
What are the key properties of bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one?
bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one has a molecular weight of 444.66 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 57350031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).