sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile

C20H14N5NaO5 — CID 23675006

IUPACsodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)COc2cccc3oc(-c4nnn[n-]4)cc(=O)c23)cc1.[Na+]
InChIInChI=1S/C20H15N5O5.Na/c21-9-12-4-6-14(7-5-12)28-10-13(26)11-29-16-2-1-3-17-19(16)15(27)8-18(30-17)20-22-24-25-23-20;/h1-8,13,26H,10-11H2,(H,22,23,24,25,27);/q;+1/p-1
InChIKeyDRMAOJOMESIGKD-UHFFFAOYSA-M
MW427.35 g/mol
LogP-1.70
Rot. Bonds7

About sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile

sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile (PubChem CID 23675006) has the molecular formula C20H14N5NaO5 and a molecular weight of 427.35 g/mol. Its IUPAC name is sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile.

Molecular Properties

Compound Namesodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile
PubChem CID23675006
Molecular FormulaC20H14N5NaO5
Molecular Weight427.35 g/mol
Exact Mass427.09
IUPAC Namesodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)COc2cccc3oc(-c4nnn[n-]4)cc(=O)c23)cc1.[Na+]
InChIInChI=1S/C20H15N5O5.Na/c21-9-12-4-6-14(7-5-12)28-10-13(26)11-29-16-2-1-3-17-19(16)15(27)8-18(30-17)20-22-24-25-23-20;/h1-8,13,26H,10-11H2,(H,22,23,24,25,27);/q;+1/p-1
InChIKeyDRMAOJOMESIGKD-UHFFFAOYSA-M
XLogP-1.70
TPSA145.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 53249579
CID 53249579
5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 13302213
sodium;5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 132968098
4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile
CID 84590436
disodium;5-[5-(2-carboxylato-4-oxochromen-5-yl)oxy-2,4-dihydroxypentoxy]-4-oxochromene-2-carboxylate
CID 101477060
5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 51380894
2-[4-(2,3-dihydroxypropoxy)phenyl]-5-methoxy-7-methylchromen-4-one
CID 130230703
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-7-fluoro-4-oxochromene-2-carboxylic acid
CID 75235432
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 54479874
4-[2-hydroxy-3-(3-imidazol-1-ylphenoxy)propoxy]benzonitrile
CID 75432846
sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate
CID 158937732

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile?
The IUPAC name of sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile (CID 23675006) is sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile.
What is the SMILES notation for sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile?
The canonical SMILES for sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)COc2cccc3oc(-c4nnn[n-]4)cc(=O)c23)cc1.[Na+].
What is the InChIKey of sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile?
The InChIKey is DRMAOJOMESIGKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15N5O5.Na/c21-9-12-4-6-14(7-5-12)28-10-13(26)11-29-16-2-1-3-17-19(16)15(27)8-18(30-17)20-22-24-25-23-20;/h1-8,13,26H,10-11H2,(H,22,23,24,25,27);/q;+1/p-1.
What are the key properties of sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile?
sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile has a molecular weight of 427.35 g/mol, XLogP of -1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile is sourced from PubChem (CID 23675006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).