methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate

C24H20N4O5 — CID 169395668

IUPACmethyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCOc2cccc(-c3c(C#N)c(N)[nH]c(=O)c3C#N)c2)cc1
InChIInChI=1S/C24H20N4O5/c1-31-24(30)15-6-8-17(9-7-15)32-10-3-11-33-18-5-2-4-16(12-18)21-19(13-25)22(27)28-23(29)20(21)14-26/h2,4-9,12H,3,10-11H2,1H3,(H3,27,28,29)
InChIKeyPVZOWIVPQIZMKN-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.00
Rot. Bonds8

About methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate

methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate (PubChem CID 169395668) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate
PubChem CID169395668
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Namemethyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCOc2cccc(-c3c(C#N)c(N)[nH]c(=O)c3C#N)c2)cc1
InChIInChI=1S/C24H20N4O5/c1-31-24(30)15-6-8-17(9-7-15)32-10-3-11-33-18-5-2-4-16(12-18)21-19(13-25)22(27)28-23(29)20(21)14-26/h2,4-9,12H,3,10-11H2,1H3,(H3,27,28,29)
InChIKeyPVZOWIVPQIZMKN-UHFFFAOYSA-N
XLogP3.00
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate with MolForge

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Related Compounds

ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate
CID 169394983
methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate
CID 168588627
2-amino-4-[3-[(3-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394393
2-amino-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395402
2-amino-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393882
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
CID 169393283
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate
CID 169394787
methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate
CID 168585645
methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate
CID 176980550
2-amino-4-[3-[(2,5-difluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393488
2-amino-4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393626
2-amino-4-[2-(3-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393888

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate?
The IUPAC name of methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate (CID 169395668) is methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate?
The canonical SMILES for methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate is COC(=O)c1ccc(OCCCOc2cccc(-c3c(C#N)c(N)[nH]c(=O)c3C#N)c2)cc1.
What is the InChIKey of methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate?
The InChIKey is PVZOWIVPQIZMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-31-24(30)15-6-8-17(9-7-15)32-10-3-11-33-18-5-2-4-16(12-18)21-19(13-25)22(27)28-23(29)20(21)14-26/h2,4-9,12H,3,10-11H2,1H3,(H3,27,28,29).
What are the key properties of methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate?
methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate has a molecular weight of 444.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate is sourced from PubChem (CID 169395668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).