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

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

Launch Full Analysis

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).