sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride

C24H18Cl2F2NNaO3 — CID 173123588

IUPACsodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride
SMILESO=C(O)c1cc(F)cc(C2=C(c3cc(Cl)cnc3OCc3ccc(Cl)cc3F)CCC2)c1.[H-].[Na+]
InChIInChI=1S/C24H17Cl2F2NO3.Na.H/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;-1
InChIKeyMWCFHYZPCQLACI-UHFFFAOYSA-N
MW500.30 g/mol
LogP4.16
Rot. Bonds6

About sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride

sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride (PubChem CID 173123588) has the molecular formula C24H18Cl2F2NNaO3 and a molecular weight of 500.30 g/mol. Its IUPAC name is sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride.

Molecular Properties

Compound Namesodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride
PubChem CID173123588
Molecular FormulaC24H18Cl2F2NNaO3
Molecular Weight500.30 g/mol
Exact Mass499.05
IUPAC Namesodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride
SMILESO=C(O)c1cc(F)cc(C2=C(c3cc(Cl)cnc3OCc3ccc(Cl)cc3F)CCC2)c1.[H-].[Na+]
InChIInChI=1S/C24H17Cl2F2NO3.Na.H/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;-1
InChIKeyMWCFHYZPCQLACI-UHFFFAOYSA-N
XLogP4.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-fluorobenzoic acid;hydride?
The IUPAC name of sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride (CID 173123588) is sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride.
What is the SMILES notation for sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride?
The canonical SMILES for sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride is O=C(O)c1cc(F)cc(C2=C(c3cc(Cl)cnc3OCc3ccc(Cl)cc3F)CCC2)c1.[H-].[Na+].
What is the InChIKey of sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride?
The InChIKey is MWCFHYZPCQLACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F2NO3.Na.H/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;-1.
What are the key properties of sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride?
sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride has a molecular weight of 500.30 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-fluorobenzoic acid;hydride is sourced from PubChem (CID 173123588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).