sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate

C24H16Cl2F2NNaO3 — CID 68941197

IUPACsodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate
SMILESO=C([O-])c1cc(F)cc(C2=C(c3cc(Cl)cnc3OCc3ccc(Cl)cc3F)CCC2)c1.[Na+]
InChIInChI=1S/C24H17Cl2F2NO3.Na/c25-16-5-4-13(22(28)10-16)12-32-23-21(9-17(26)11-29-23)20-3-1-2-19(20)14-6-15(24(30)31)8-18(27)7-14;/h4-11H,1-3,12H2,(H,30,31);/q;+1/p-1
InChIKeyRASARMXGXWCWRB-UHFFFAOYSA-M
MW498.29 g/mol
LogP2.71
Rot. Bonds6

About sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate

sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate (PubChem CID 68941197) has the molecular formula C24H16Cl2F2NNaO3 and a molecular weight of 498.29 g/mol. Its IUPAC name is sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namesodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate
PubChem CID68941197
Molecular FormulaC24H16Cl2F2NNaO3
Molecular Weight498.29 g/mol
Exact Mass497.04
IUPAC Namesodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate
SMILESO=C([O-])c1cc(F)cc(C2=C(c3cc(Cl)cnc3OCc3ccc(Cl)cc3F)CCC2)c1.[Na+]
InChIInChI=1S/C24H17Cl2F2NO3.Na/c25-16-5-4-13(22(28)10-16)12-32-23-21(9-17(26)11-29-23)20-3-1-2-19(20)14-6-15(24(30)31)8-18(27)7-14;/h4-11H,1-3,12H2,(H,30,31);/q;+1/p-1
InChIKeyRASARMXGXWCWRB-UHFFFAOYSA-M
XLogP2.71
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate?
The IUPAC name of sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate (CID 68941197) is sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate.
What is the SMILES notation for sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate?
The canonical SMILES for sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate is O=C([O-])c1cc(F)cc(C2=C(c3cc(Cl)cnc3OCc3ccc(Cl)cc3F)CCC2)c1.[Na+].
What is the InChIKey of sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate?
The InChIKey is RASARMXGXWCWRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17Cl2F2NO3.Na/c25-16-5-4-13(22(28)10-16)12-32-23-21(9-17(26)11-29-23)20-3-1-2-19(20)14-6-15(24(30)31)8-18(27)7-14;/h4-11H,1-3,12H2,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate?
sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate has a molecular weight of 498.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoate is sourced from PubChem (CID 68941197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).