2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol

C24H23N3O4 — CID 143962423

IUPAC2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol
SMILESC=C(/C=C/c1ccc(-c2cn3cc(C)ccc3n2)cc1)/C(=C/C(=C)[N+](=O)[O-])OCCO
InChIInChI=1S/C24H23N3O4/c1-17-4-11-24-25-22(16-26(24)15-17)21-9-7-20(8-10-21)6-5-18(2)23(31-13-12-28)14-19(3)27(29)30/h4-11,14-16,28H,2-3,12-13H2,1H3/b6-5+,23-14+
InChIKeyYYBKGNYDNINVAI-LTBXXUSZSA-N
MW417.47 g/mol
LogP4.56
Rot. Bonds9

About 2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol

2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol (PubChem CID 143962423) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol
PubChem CID143962423
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol
SMILESC=C(/C=C/c1ccc(-c2cn3cc(C)ccc3n2)cc1)/C(=C/C(=C)[N+](=O)[O-])OCCO
InChIInChI=1S/C24H23N3O4/c1-17-4-11-24-25-22(16-26(24)15-17)21-9-7-20(8-10-21)6-5-18(2)23(31-13-12-28)14-19(3)27(29)30/h4-11,14-16,28H,2-3,12-13H2,1H3/b6-5+,23-14+
InChIKeyYYBKGNYDNINVAI-LTBXXUSZSA-N
XLogP4.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-[4-[6-[(E)-3-azaniumylidene-3-ethoxyprop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-ethoxyprop-2-enylidene]azanium dichloride
CID 135406530
[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]methanol
CID 54382865
ethane;4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenol
CID 143799480
[2-(4-methylphenyl)imidazo[1,2-a]pyridin-6-yl]methanol
CID 14155694
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
2-[4-(6-(131I)iodoimidazo[1,2-a]pyridin-2-yl)phenoxy]ethanol
CID 24880820
[(E)-1-ethoxy-3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)prop-2-enylidene]azanium chloride
CID 135439551
N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]acetamide
CID 852462
(Z)-3-[4-[6-[(Z)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]prop-2-enal
CID 99726261
3-[4-(6-(123I)iodoimidazo[1,2-a]pyridin-2-yl)phenoxy]propan-1-ol
CID 24880821
4-amino-N-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-6-yl]butanamide
CID 39176203
2-(3,4-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridine
CID 622689

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol?
The IUPAC name of 2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol (CID 143962423) is 2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol.
What is the SMILES notation for 2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol?
The canonical SMILES for 2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol is C=C(/C=C/c1ccc(-c2cn3cc(C)ccc3n2)cc1)/C(=C/C(=C)[N+](=O)[O-])OCCO.
What is the InChIKey of 2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol?
The InChIKey is YYBKGNYDNINVAI-LTBXXUSZSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-17-4-11-24-25-22(16-26(24)15-17)21-9-7-20(8-10-21)6-5-18(2)23(31-13-12-28)14-19(3)27(29)30/h4-11,14-16,28H,2-3,12-13H2,1H3/b6-5+,23-14+.
What are the key properties of 2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol?
2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol has a molecular weight of 417.47 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,6E)-5-methylidene-7-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-nitrohepta-1,3,6-trien-4-yl]oxyethanol is sourced from PubChem (CID 143962423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).