2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide

C19H15Cl2FN2O2P+ — CID 175969126

IUPAC2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide
SMILESCc1nc2cc(F)c(-c3ccc(C4C[P+](=O)CCO4)nc3)cc2c(Cl)c1Cl
InChIInChI=1S/C19H15Cl2FN2O2P/c1-10-18(20)19(21)13-6-12(14(22)7-16(13)24-10)11-2-3-15(23-8-11)17-9-27(25)5-4-26-17/h2-3,6-8,17H,4-5,9H2,1H3/q+1
InChIKeyXFTWZIIBRJUQIS-UHFFFAOYSA-N
MW424.22 g/mol
LogP5.95
Rot. Bonds2

About 2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide

2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide (PubChem CID 175969126) has the molecular formula C19H15Cl2FN2O2P+ and a molecular weight of 424.22 g/mol. Its IUPAC name is 2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide.

Molecular Properties

Compound Name2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide
PubChem CID175969126
Molecular FormulaC19H15Cl2FN2O2P+
Molecular Weight424.22 g/mol
Exact Mass423.02
IUPAC Name2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide
SMILESCc1nc2cc(F)c(-c3ccc(C4C[P+](=O)CCO4)nc3)cc2c(Cl)c1Cl
InChIInChI=1S/C19H15Cl2FN2O2P/c1-10-18(20)19(21)13-6-12(14(22)7-16(13)24-10)11-2-3-15(23-8-11)17-9-27(25)5-4-26-17/h2-3,6-8,17H,4-5,9H2,1H3/q+1
InChIKeyXFTWZIIBRJUQIS-UHFFFAOYSA-N
XLogP5.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.22
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide?
The IUPAC name of 2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide (CID 175969126) is 2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide.
What is the SMILES notation for 2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide?
The canonical SMILES for 2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide is Cc1nc2cc(F)c(-c3ccc(C4C[P+](=O)CCO4)nc3)cc2c(Cl)c1Cl.
What is the InChIKey of 2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide?
The InChIKey is XFTWZIIBRJUQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2O2P/c1-10-18(20)19(21)13-6-12(14(22)7-16(13)24-10)11-2-3-15(23-8-11)17-9-27(25)5-4-26-17/h2-3,6-8,17H,4-5,9H2,1H3/q+1.
What are the key properties of 2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide?
2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide has a molecular weight of 424.22 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide is sourced from PubChem (CID 175969126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).