ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate

C27H25N3O4 — CID 58636743

IUPACethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate
SMILES[C-]#[N+]c1ccc(COc2c(C)ncc(COc3ccc(C#N)cc3)c2CCC(=O)OCC)cc1
InChIInChI=1S/C27H25N3O4/c1-4-32-26(31)14-13-25-22(18-33-24-11-7-20(15-28)8-12-24)16-30-19(2)27(25)34-17-21-5-9-23(29-3)10-6-21/h5-12,16H,4,13-14,17-18H2,1-2H3
InChIKeyVQORDKKOKWYWPB-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.47
Rot. Bonds10

About ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate

ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate (PubChem CID 58636743) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate
PubChem CID58636743
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Nameethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate
SMILES[C-]#[N+]c1ccc(COc2c(C)ncc(COc3ccc(C#N)cc3)c2CCC(=O)OCC)cc1
InChIInChI=1S/C27H25N3O4/c1-4-32-26(31)14-13-25-22(18-33-24-11-7-20(15-28)8-12-24)16-30-19(2)27(25)34-17-21-5-9-23(29-3)10-6-21/h5-12,16H,4,13-14,17-18H2,1-2H3
InChIKeyVQORDKKOKWYWPB-UHFFFAOYSA-N
XLogP5.47
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate with MolForge

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Related Compounds

[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile
CID 162236564
ethyl 3-(4-isocyanophenyl)propanoate
CID 88530611
4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 68644479
tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate
CID 160537474
4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 68644152
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504
4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile
CID 148740531
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
ethyl 3-(4-cyano-2-pyridinyl)propanoate
CID 67528036
ethyl 3-[4-[[4-(1-fluoroethyl)phenyl]methoxy]phenyl]propanoate
CID 130351126
4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile
CID 152904620
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate (CID 58636743) is ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate is [C-]#[N+]c1ccc(COc2c(C)ncc(COc3ccc(C#N)cc3)c2CCC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate?
The InChIKey is VQORDKKOKWYWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-4-32-26(31)14-13-25-22(18-33-24-11-7-20(15-28)8-12-24)16-30-19(2)27(25)34-17-21-5-9-23(29-3)10-6-21/h5-12,16H,4,13-14,17-18H2,1-2H3.
What are the key properties of ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate?
ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate has a molecular weight of 455.51 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate is sourced from PubChem (CID 58636743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).