2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine

C52H53F2N6O10P — CID 158343046

IUPAC2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine
SMILESCCOP(=O)(Cc1ccc(-c2cn3cc(C)ccc3n2)cc1)OCC.COc1ccc([N+](=O)[O-])cc1OCCF.Cc1ccc2nc(-c3ccc(/C=C/c4ccc([N+](=O)[O-])cc4OCCF)cc3)cn2c1
InChIInChI=1S/C24H20FN3O3.C19H23N2O3P.C9H10FNO4/c1-17-2-11-24-26-22(16-27(24)15-17)19-6-3-18(4-7-19)5-8-20-9-10-21(28(29)30)14-23(20)31-13-12-25;1-4-23-25(22,24-5-2)14-16-7-9-17(10-8-16)18-13-21-12-15(3)6-11-19(21)20-18;1-14-8-3-2-7(11(12)13)6-9(8)15-5-4-10/h2-11,14-16H,12-13H2,1H3;6-13H,4-5,14H2,1-3H3;2-3,6H,4-5H2,1H3/b8-5+;;
InChIKeyGRJSEIZKDRZDIM-RMZRELHQSA-N
MW991.00 g/mol
LogP12.76
Rot. Bonds19

About 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine

2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine (PubChem CID 158343046) has the molecular formula C52H53F2N6O10P and a molecular weight of 991.00 g/mol. Its IUPAC name is 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine
PubChem CID158343046
Molecular FormulaC52H53F2N6O10P
Molecular Weight991.00 g/mol
Exact Mass990.35
IUPAC Name2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine
SMILESCCOP(=O)(Cc1ccc(-c2cn3cc(C)ccc3n2)cc1)OCC.COc1ccc([N+](=O)[O-])cc1OCCF.Cc1ccc2nc(-c3ccc(/C=C/c4ccc([N+](=O)[O-])cc4OCCF)cc3)cn2c1
InChIInChI=1S/C24H20FN3O3.C19H23N2O3P.C9H10FNO4/c1-17-2-11-24-26-22(16-27(24)15-17)19-6-3-18(4-7-19)5-8-20-9-10-21(28(29)30)14-23(20)31-13-12-25;1-4-23-25(22,24-5-2)14-16-7-9-17(10-8-16)18-13-21-12-15(3)6-11-19(21)20-18;1-14-8-3-2-7(11(12)13)6-9(8)15-5-4-10/h2-11,14-16H,12-13H2,1H3;6-13H,4-5,14H2,1-3H3;2-3,6H,4-5H2,1H3/b8-5+;;
InChIKeyGRJSEIZKDRZDIM-RMZRELHQSA-N
XLogP12.76
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.00
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine with MolForge

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Related Compounds

5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 58329975
2-(3,4-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridine
CID 622689
2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
CID 63629477
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959658
2-(2-fluoroethoxy)-1-nitro-4-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 130408456
2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole
CID 110533146
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
2-[2-(2-hydroxyethoxy)-4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]ethanol
CID 101005092
2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 15738670
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine?
The IUPAC name of 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine (CID 158343046) is 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine.
What is the SMILES notation for 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine?
The canonical SMILES for 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine is CCOP(=O)(Cc1ccc(-c2cn3cc(C)ccc3n2)cc1)OCC.COc1ccc([N+](=O)[O-])cc1OCCF.Cc1ccc2nc(-c3ccc(/C=C/c4ccc([N+](=O)[O-])cc4OCCF)cc3)cn2c1.
What is the InChIKey of 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine?
The InChIKey is GRJSEIZKDRZDIM-RMZRELHQSA-N. The full InChI is InChI=1S/C24H20FN3O3.C19H23N2O3P.C9H10FNO4/c1-17-2-11-24-26-22(16-27(24)15-17)19-6-3-18(4-7-19)5-8-20-9-10-21(28(29)30)14-23(20)31-13-12-25;1-4-23-25(22,24-5-2)14-16-7-9-17(10-8-16)18-13-21-12-15(3)6-11-19(21)20-18;1-14-8-3-2-7(11(12)13)6-9(8)15-5-4-10/h2-11,14-16H,12-13H2,1H3;6-13H,4-5,14H2,1-3H3;2-3,6H,4-5H2,1H3/b8-5+;;.
What are the key properties of 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine?
2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine has a molecular weight of 991.00 g/mol, XLogP of 12.76, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine is sourced from PubChem (CID 158343046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).