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

C22H26INO4 — CID 86750763

IUPACmethyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1nc(I)ccc1OCCCC/C=C/c1ccc(OC)cc1
InChIInChI=1S/C22H26INO4/c1-26-18-10-8-17(9-11-18)7-5-3-4-6-16-28-20-13-14-21(23)24-19(20)12-15-22(25)27-2/h5,7-11,13-14H,3-4,6,12,15-16H2,1-2H3/b7-5+
InChIKeyVVSUUMFEMSDAKH-FNORWQNLSA-N
MW495.36 g/mol
LogP5.06
Rot. Bonds11

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

methyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate (PubChem CID 86750763) has the molecular formula C22H26INO4 and a molecular weight of 495.36 g/mol. Its IUPAC name is methyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate
PubChem CID86750763
Molecular FormulaC22H26INO4
Molecular Weight495.36 g/mol
Exact Mass495.09
IUPAC Namemethyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1nc(I)ccc1OCCCC/C=C/c1ccc(OC)cc1
InChIInChI=1S/C22H26INO4/c1-26-18-10-8-17(9-11-18)7-5-3-4-6-16-28-20-13-14-21(23)24-19(20)12-15-22(25)27-2/h5,7-11,13-14H,3-4,6,12,15-16H2,1-2H3/b7-5+
InChIKeyVVSUUMFEMSDAKH-FNORWQNLSA-N
XLogP5.06
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate
CID 67703760
methyl 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 67797294
3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid
CID 19957444
tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 19598037
3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598031
3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54119134
3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598069
methyl 3-[4-(6-aminohex-1-enyl)phenyl]propanoate
CID 54439046
methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate
CID 70523288
methyl (E)-12-(4-methylphenyl)dodec-11-enoate
CID 169218729
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 15435855
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate?
The IUPAC name of methyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate (CID 86750763) is methyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate is COC(=O)CCc1nc(I)ccc1OCCCC/C=C/c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate?
The InChIKey is VVSUUMFEMSDAKH-FNORWQNLSA-N. The full InChI is InChI=1S/C22H26INO4/c1-26-18-10-8-17(9-11-18)7-5-3-4-6-16-28-20-13-14-21(23)24-19(20)12-15-22(25)27-2/h5,7-11,13-14H,3-4,6,12,15-16H2,1-2H3/b7-5+.
What are the key properties of methyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate?
methyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate has a molecular weight of 495.36 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-iodo-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate is sourced from PubChem (CID 86750763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).