2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid

C23H19BrN4O4 — CID 990150

IUPAC2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(Br)c1OCC(=O)O
InChIInChI=1S/C23H19BrN4O4/c1-4-31-18-7-13(6-17(24)22(18)32-10-19(29)30)5-14-11(2)15(8-25)21-20(14)12(3)16(9-26)23(27)28-21/h5-7H,4,10H2,1-3H3,(H2,27,28)(H,29,30)/b14-5-
InChIKeyGFGLLFNLENJSGC-RZNTYIFUSA-N
MW495.33 g/mol
LogP4.32
Rot. Bonds6

About 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid

2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid (PubChem CID 990150) has the molecular formula C23H19BrN4O4 and a molecular weight of 495.33 g/mol. Its IUPAC name is 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid
PubChem CID990150
Molecular FormulaC23H19BrN4O4
Molecular Weight495.33 g/mol
Exact Mass494.06
IUPAC Name2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(Br)c1OCC(=O)O
InChIInChI=1S/C23H19BrN4O4/c1-4-31-18-7-13(6-17(24)22(18)32-10-19(29)30)5-14-11(2)15(8-25)21-20(14)12(3)16(9-26)23(27)28-21/h5-7H,4,10H2,1-3H3,(H2,27,28)(H,29,30)/b14-5-
InChIKeyGFGLLFNLENJSGC-RZNTYIFUSA-N
XLogP4.32
TPSA142.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-5-bromo-2-ethoxyphenoxy]acetic acid
CID 171989409
2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135856348
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124581288
methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 3153444
methyl 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 1082925
ethyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3747173
2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135822989
2-amino-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 4219316
(5Z)-2-amino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135501351
2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 3899909
4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1009425
(5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 990162

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid (CID 990150) is 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid?
The InChIKey is GFGLLFNLENJSGC-RZNTYIFUSA-N. The full InChI is InChI=1S/C23H19BrN4O4/c1-4-31-18-7-13(6-17(24)22(18)32-10-19(29)30)5-14-11(2)15(8-25)21-20(14)12(3)16(9-26)23(27)28-21/h5-7H,4,10H2,1-3H3,(H2,27,28)(H,29,30)/b14-5-.
What are the key properties of 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid?
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid has a molecular weight of 495.33 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 990150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).