4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate

C27H20N4O3 — CID 2018822

IUPAC4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2/C1=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C27H20N4O3/c1-15-21(24-16(2)23(13-29)26(30)31-25(24)22(15)12-28)11-17-5-9-20(10-6-17)34-14-18-3-7-19(8-4-18)27(32)33/h3-11H,14H2,1-2H3,(H2,30,31)(H,32,33)/b21-11+
InChIKeyLSXIPJHASXLBPA-SRZZPIQSSA-N
MW448.48 g/mol
LogP3.06
Rot. Bonds5

About 4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate

4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 2018822) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID2018822
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2/C1=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C27H20N4O3/c1-15-21(24-16(2)23(13-29)26(30)31-25(24)22(15)12-28)11-17-5-9-20(10-6-17)34-14-18-3-7-19(8-4-18)27(32)33/h3-11H,14H2,1-2H3,(H2,30,31)(H,32,33)/b21-11+
InChIKeyLSXIPJHASXLBPA-SRZZPIQSSA-N
XLogP3.06
TPSA137.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6996872
2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6959063
methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate
CID 6969713
2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 4122061
4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1009425
2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 7007456
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19110350
2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6961303
(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109927
(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110067
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110631
4-[(4-propylphenoxy)methyl]benzoate
CID 2336592

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate (CID 2018822) is 4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate is CC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2/C1=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is LSXIPJHASXLBPA-SRZZPIQSSA-N. The full InChI is InChI=1S/C27H20N4O3/c1-15-21(24-16(2)23(13-29)26(30)31-25(24)22(15)12-28)11-17-5-9-20(10-6-17)34-14-18-3-7-19(8-4-18)27(32)33/h3-11H,14H2,1-2H3,(H2,30,31)(H,32,33)/b21-11+.
What are the key properties of 4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate?
4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 448.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 2018822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).