methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate

C23H27NO5 — CID 86750768

IUPACmethyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1nc(C=O)ccc1OCCCC/C=C/c1ccc(OC)cc1
InChIInChI=1S/C23H27NO5/c1-27-20-11-8-18(9-12-20)7-5-3-4-6-16-29-22-14-10-19(17-25)24-21(22)13-15-23(26)28-2/h5,7-12,14,17H,3-4,6,13,15-16H2,1-2H3/b7-5+
InChIKeyCOALLSZLVHIXDX-FNORWQNLSA-N
MW397.47 g/mol
LogP4.27
Rot. Bonds12

About methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate

methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate (PubChem CID 86750768) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate
PubChem CID86750768
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namemethyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1nc(C=O)ccc1OCCCC/C=C/c1ccc(OC)cc1
InChIInChI=1S/C23H27NO5/c1-27-20-11-8-18(9-12-20)7-5-3-4-6-16-29-22-14-10-19(17-25)24-21(22)13-15-23(26)28-2/h5,7-12,14,17H,3-4,6,13,15-16H2,1-2H3/b7-5+
InChIKeyCOALLSZLVHIXDX-FNORWQNLSA-N
XLogP4.27
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-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 methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate?
The IUPAC name of methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate (CID 86750768) is methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate is COC(=O)CCc1nc(C=O)ccc1OCCCC/C=C/c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate?
The InChIKey is COALLSZLVHIXDX-FNORWQNLSA-N. The full InChI is InChI=1S/C23H27NO5/c1-27-20-11-8-18(9-12-20)7-5-3-4-6-16-29-22-14-10-19(17-25)24-21(22)13-15-23(26)28-2/h5,7-12,14,17H,3-4,6,13,15-16H2,1-2H3/b7-5+.
What are the key properties of methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate?
methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate has a molecular weight of 397.47 g/mol, XLogP of 4.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-formyl-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate is sourced from PubChem (CID 86750768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).