2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid

C24H16N4O3 — CID 1006484

IUPAC2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C24H16N4O3/c1-12-17(21-13(2)19(11-26)23(27)28-22(21)18(12)10-25)9-14-7-8-20(31-14)15-5-3-4-6-16(15)24(29)30/h3-9H,1-2H3,(H2,27,28)(H,29,30)/b17-9+
InChIKeyYAMTZUZWURNHAX-RQZCQDPDSA-N
MW408.42 g/mol
LogP4.65
Rot. Bonds3

About 2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid

2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1006484) has the molecular formula C24H16N4O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID1006484
Molecular FormulaC24H16N4O3
Molecular Weight408.42 g/mol
Exact Mass408.12
IUPAC Name2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C24H16N4O3/c1-12-17(21-13(2)19(11-26)23(27)28-22(21)18(12)10-25)9-14-7-8-20(31-14)15-5-3-4-6-16(15)24(29)30/h3-9H,1-2H3,(H2,27,28)(H,29,30)/b17-9+
InChIKeyYAMTZUZWURNHAX-RQZCQDPDSA-N
XLogP4.65
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 1006484) is 2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid is CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is YAMTZUZWURNHAX-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H16N4O3/c1-12-17(21-13(2)19(11-26)23(27)28-22(21)18(12)10-25)9-14-7-8-20(31-14)15-5-3-4-6-16(15)24(29)30/h3-9H,1-2H3,(H2,27,28)(H,29,30)/b17-9+.
What are the key properties of 2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid?
2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 408.42 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1006484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).