[5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate

C20H14Cl2N2O5 — CID 68564383

IUPAC[5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESN#Cc1c(Cc2cccc(Cl)c2Cl)ccc2c1c(=O)c(OC(=O)O)cn2CCO
InChIInChI=1S/C20H14Cl2N2O5/c21-14-3-1-2-12(18(14)22)8-11-4-5-15-17(13(11)9-23)19(26)16(29-20(27)28)10-24(15)6-7-25/h1-5,10,25H,6-8H2,(H,27,28)
InChIKeyGSINLFNTHTZRHT-UHFFFAOYSA-N
MW433.25 g/mol
LogP3.82
Rot. Bonds5

About [5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate

[5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 68564383) has the molecular formula C20H14Cl2N2O5 and a molecular weight of 433.25 g/mol. Its IUPAC name is [5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID68564383
Molecular FormulaC20H14Cl2N2O5
Molecular Weight433.25 g/mol
Exact Mass432.03
IUPAC Name[5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESN#Cc1c(Cc2cccc(Cl)c2Cl)ccc2c1c(=O)c(OC(=O)O)cn2CCO
InChIInChI=1S/C20H14Cl2N2O5/c21-14-3-1-2-12(18(14)22)8-11-4-5-15-17(13(11)9-23)19(26)16(29-20(27)28)10-24(15)6-7-25/h1-5,10,25H,6-8H2,(H,27,28)
InChIKeyGSINLFNTHTZRHT-UHFFFAOYSA-N
XLogP3.82
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

[1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68564465
[6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68563003
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 58801769
6-[(2,3-dichlorophenyl)methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5276969
[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68562321
6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid
CID 5276971
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 70807615
(1-benzyl-4-chloroindol-3-yl) acetate
CID 54753129
butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid
CID 143139587
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 58334723
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70992591
6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5277019

Frequently Asked Questions

What is the IUPAC name of [5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate (CID 68564383) is [5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate is N#Cc1c(Cc2cccc(Cl)c2Cl)ccc2c1c(=O)c(OC(=O)O)cn2CCO.
What is the InChIKey of [5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is GSINLFNTHTZRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O5/c21-14-3-1-2-12(18(14)22)8-11-4-5-15-17(13(11)9-23)19(26)16(29-20(27)28)10-24(15)6-7-25/h1-5,10,25H,6-8H2,(H,27,28).
What are the key properties of [5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
[5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 433.25 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68564383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).