6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid

C25H33N3O6 — CID 139928782

IUPAC6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid
SMILESCCCCCCCCOc1nc2c(OCCCCCC(=O)O)cccn2c1C=C(C#N)C(=O)O
InChIInChI=1S/C25H33N3O6/c1-2-3-4-5-6-9-16-34-24-20(17-19(18-26)25(31)32)28-14-11-12-21(23(28)27-24)33-15-10-7-8-13-22(29)30/h11-12,14,17H,2-10,13,15-16H2,1H3,(H,29,30)(H,31,32)
InChIKeyVRJBIHBECOKXSC-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.09
Rot. Bonds17

About 6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid

6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid (PubChem CID 139928782) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is 6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid
PubChem CID139928782
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid
SMILESCCCCCCCCOc1nc2c(OCCCCCC(=O)O)cccn2c1C=C(C#N)C(=O)O
InChIInChI=1S/C25H33N3O6/c1-2-3-4-5-6-9-16-34-24-20(17-19(18-26)25(31)32)28-14-11-12-21(23(28)27-24)33-15-10-7-8-13-22(29)30/h11-12,14,17H,2-10,13,15-16H2,1H3,(H,29,30)(H,31,32)
InChIKeyVRJBIHBECOKXSC-UHFFFAOYSA-N
XLogP5.09
TPSA134.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid with MolForge

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Related Compounds

(E)-3-(2-butoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)-2-cyanoprop-2-enoic acid
CID 67797354
benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 67795992
2-cyano-3-(8-cyclohexyloxy-2-cyclopentyloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 139928770
benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 54404306
2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 54476815
5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid
CID 98900242
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid
CID 102134552
3-(3-nonoxy-2-oxo-1-pyridinyl)propanoic acid
CID 98646565
benzyl (Z)-2-cyano-3-[8-methyl-2-(2-methylpropoxy)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 67794746
2-(8-heptoxy-2-methylimidazo[1,2-a]pyridin-3-yl)ethanamine
CID 82055785

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid?
The IUPAC name of 6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid (CID 139928782) is 6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid?
The canonical SMILES for 6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid is CCCCCCCCOc1nc2c(OCCCCCC(=O)O)cccn2c1C=C(C#N)C(=O)O.
What is the InChIKey of 6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid?
The InChIKey is VRJBIHBECOKXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-2-3-4-5-6-9-16-34-24-20(17-19(18-26)25(31)32)28-14-11-12-21(23(28)27-24)33-15-10-7-8-13-22(29)30/h11-12,14,17H,2-10,13,15-16H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid?
6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid has a molecular weight of 471.55 g/mol, XLogP of 5.09, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid is sourced from PubChem (CID 139928782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).