pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate

C28H39NO3 — CID 12636979

IUPACpyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate
SMILESCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCc2cccnc2)cc1
InChIInChI=1S/C28H39NO3/c1-3-4-5-6-7-8-9-10-11-12-20-31-27-17-15-25(16-18-27)21-24(2)28(30)32-23-26-14-13-19-29-22-26/h13-19,21-22H,3-12,20,23H2,1-2H3/b24-21+
InChIKeyZHJNVVXSMYLVCS-DARPEHSRSA-N
MW437.62 g/mol
LogP7.53
Rot. Bonds16

About pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate

pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate (PubChem CID 12636979) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate
PubChem CID12636979
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Namepyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate
SMILESCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCc2cccnc2)cc1
InChIInChI=1S/C28H39NO3/c1-3-4-5-6-7-8-9-10-11-12-20-31-27-17-15-25(16-18-27)21-24(2)28(30)32-23-26-14-13-19-29-22-26/h13-19,21-22H,3-12,20,23H2,1-2H3/b24-21+
InChIKeyZHJNVVXSMYLVCS-DARPEHSRSA-N
XLogP7.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate?
The IUPAC name of pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate (CID 12636979) is pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate?
The canonical SMILES for pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate is CCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate?
The InChIKey is ZHJNVVXSMYLVCS-DARPEHSRSA-N. The full InChI is InChI=1S/C28H39NO3/c1-3-4-5-6-7-8-9-10-11-12-20-31-27-17-15-25(16-18-27)21-24(2)28(30)32-23-26-14-13-19-29-22-26/h13-19,21-22H,3-12,20,23H2,1-2H3/b24-21+.
What are the key properties of pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate?
pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate has a molecular weight of 437.62 g/mol, XLogP of 7.53, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 12636979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).