sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate

C23H14BrFNNaO2 — CID 23673369

IUPACsodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate
SMILESCc1c(-c2ccc(-c3ccc(Br)cc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIInChI=1S/C23H15BrFNO2.Na/c1-13-21(23(27)28)19-12-18(25)10-11-20(19)26-22(13)16-4-2-14(3-5-16)15-6-8-17(24)9-7-15;/h2-12H,1H3,(H,27,28);/q;+1/p-1
InChIKeyPXDSYRSYVBUBFQ-UHFFFAOYSA-M
MW458.26 g/mol
LogP2.15
Rot. Bonds3

About sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate

sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate (PubChem CID 23673369) has the molecular formula C23H14BrFNNaO2 and a molecular weight of 458.26 g/mol. Its IUPAC name is sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate
PubChem CID23673369
Molecular FormulaC23H14BrFNNaO2
Molecular Weight458.26 g/mol
Exact Mass457.01
IUPAC Namesodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate
SMILESCc1c(-c2ccc(-c3ccc(Br)cc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIInChI=1S/C23H15BrFNO2.Na/c1-13-21(23(27)28)19-12-18(25)10-11-20(19)26-22(13)16-4-2-14(3-5-16)15-6-8-17(24)9-7-15;/h2-12H,1H3,(H,27,28);/q;+1/p-1
InChIKeyPXDSYRSYVBUBFQ-UHFFFAOYSA-M
XLogP2.15
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate?
The IUPAC name of sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate (CID 23673369) is sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate.
What is the SMILES notation for sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate?
The canonical SMILES for sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate is Cc1c(-c2ccc(-c3ccc(Br)cc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate?
The InChIKey is PXDSYRSYVBUBFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H15BrFNO2.Na/c1-13-21(23(27)28)19-12-18(25)10-11-20(19)26-22(13)16-4-2-14(3-5-16)15-6-8-17(24)9-7-15;/h2-12H,1H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate?
sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate has a molecular weight of 458.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(4-bromophenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 23673369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).