methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate

C23H20N2O5 — CID 168585645

IUPACmethyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccc(-c3cc(C)[nH]c(=O)c3C#N)cc2)cc1
InChIInChI=1S/C23H20N2O5/c1-15-13-20(21(14-24)22(26)25-15)16-3-7-18(8-4-16)29-11-12-30-19-9-5-17(6-10-19)23(27)28-2/h3-10,13H,11-12H2,1-2H3,(H,25,26)
InChIKeyCWEYHSNSFAGDCN-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.47
Rot. Bonds7

About methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate

methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate (PubChem CID 168585645) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate
PubChem CID168585645
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Namemethyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccc(-c3cc(C)[nH]c(=O)c3C#N)cc2)cc1
InChIInChI=1S/C23H20N2O5/c1-15-13-20(21(14-24)22(26)25-15)16-3-7-18(8-4-16)29-11-12-30-19-9-5-17(6-10-19)23(27)28-2/h3-10,13H,11-12H2,1-2H3,(H,25,26)
InChIKeyCWEYHSNSFAGDCN-UHFFFAOYSA-N
XLogP3.47
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate with MolForge

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Related Compounds

6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168585141
methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate
CID 168586451
methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylbenzoate
CID 168585814
methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate
CID 168586089
6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168585756
methyl 3,5-dichloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoate
CID 168585162
4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585110
4-[4-[(2-bromophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586570
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 168587281
4-(4-butan-2-yloxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585236
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate
CID 168586606
methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate
CID 168588627

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate (CID 168585645) is methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate is COC(=O)c1ccc(OCCOc2ccc(-c3cc(C)[nH]c(=O)c3C#N)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate?
The InChIKey is CWEYHSNSFAGDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-15-13-20(21(14-24)22(26)25-15)16-3-7-18(8-4-16)29-11-12-30-19-9-5-17(6-10-19)23(27)28-2/h3-10,13H,11-12H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate?
methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate has a molecular weight of 404.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate is sourced from PubChem (CID 168585645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).