sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate

C28H22N3NaO5 — CID 169428580

IUPACsodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate
SMILESN#Cc1c(-c2ccoc2)cc(-c2ccc(N3CCOCC3)cc2)nc1OCc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C28H23N3O5.Na/c29-16-25-24(22-9-12-35-18-22)15-26(20-5-7-23(8-6-20)31-10-13-34-14-11-31)30-27(25)36-17-19-1-3-21(4-2-19)28(32)33;/h1-9,12,15,18H,10-11,13-14,17H2,(H,32,33);/q;+1/p-1
InChIKeyHDCUQUOPDDGHJS-UHFFFAOYSA-M
MW503.49 g/mol
LogP0.66
Rot. Bonds7

About sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate

sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate (PubChem CID 169428580) has the molecular formula C28H22N3NaO5 and a molecular weight of 503.49 g/mol. Its IUPAC name is sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate
PubChem CID169428580
Molecular FormulaC28H22N3NaO5
Molecular Weight503.49 g/mol
Exact Mass503.15
IUPAC Namesodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate
SMILESN#Cc1c(-c2ccoc2)cc(-c2ccc(N3CCOCC3)cc2)nc1OCc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C28H23N3O5.Na/c29-16-25-24(22-9-12-35-18-22)15-26(20-5-7-23(8-6-20)31-10-13-34-14-11-31)30-27(25)36-17-19-1-3-21(4-2-19)28(32)33;/h1-9,12,15,18H,10-11,13-14,17H2,(H,32,33);/q;+1/p-1
InChIKeyHDCUQUOPDDGHJS-UHFFFAOYSA-M
XLogP0.66
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate?
The IUPAC name of sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate (CID 169428580) is sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate.
What is the SMILES notation for sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate?
The canonical SMILES for sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate is N#Cc1c(-c2ccoc2)cc(-c2ccc(N3CCOCC3)cc2)nc1OCc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate?
The InChIKey is HDCUQUOPDDGHJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23N3O5.Na/c29-16-25-24(22-9-12-35-18-22)15-26(20-5-7-23(8-6-20)31-10-13-34-14-11-31)30-27(25)36-17-19-1-3-21(4-2-19)28(32)33;/h1-9,12,15,18H,10-11,13-14,17H2,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate?
sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate has a molecular weight of 503.49 g/mol, XLogP of 0.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate is sourced from PubChem (CID 169428580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).