sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate

C24H17ClF2NNaO3 — CID 68935383

IUPACsodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(C2=C(c3cc(F)ccc3OCc3ccc(F)cc3Cl)CCC2)n1.[Na+]
InChIInChI=1S/C24H18ClF2NO3.Na/c25-20-12-16(27)8-7-14(20)13-31-23-10-9-15(26)11-19(23)17-3-1-4-18(17)21-5-2-6-22(28-21)24(29)30;/h2,5-12H,1,3-4,13H2,(H,29,30);/q;+1/p-1
InChIKeyWNBZWPTWZCBNMT-UHFFFAOYSA-M
MW463.84 g/mol
LogP2.05
Rot. Bonds6

About sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate

sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate (PubChem CID 68935383) has the molecular formula C24H17ClF2NNaO3 and a molecular weight of 463.84 g/mol. Its IUPAC name is sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate
PubChem CID68935383
Molecular FormulaC24H17ClF2NNaO3
Molecular Weight463.84 g/mol
Exact Mass463.08
IUPAC Namesodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(C2=C(c3cc(F)ccc3OCc3ccc(F)cc3Cl)CCC2)n1.[Na+]
InChIInChI=1S/C24H18ClF2NO3.Na/c25-20-12-16(27)8-7-14(20)13-31-23-10-9-15(26)11-19(23)17-3-1-4-18(17)21-5-2-6-22(28-21)24(29)30;/h2,5-12H,1,3-4,13H2,(H,29,30);/q;+1/p-1
InChIKeyWNBZWPTWZCBNMT-UHFFFAOYSA-M
XLogP2.05
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.84
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate (CID 68935383) is sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate is O=C([O-])c1cccc(C2=C(c3cc(F)ccc3OCc3ccc(F)cc3Cl)CCC2)n1.[Na+].
What is the InChIKey of sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The InChIKey is WNBZWPTWZCBNMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18ClF2NO3.Na/c25-20-12-16(27)8-7-14(20)13-31-23-10-9-15(26)11-19(23)17-3-1-4-18(17)21-5-2-6-22(28-21)24(29)30;/h2,5-12H,1,3-4,13H2,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate has a molecular weight of 463.84 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 68935383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).