methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate

C19H21NO2 — CID 13417302

IUPACmethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate
SMILESCOC(=O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIInChI=1S/C19H21NO2/c1-22-19(21)13-7-3-6-12-18(16-9-4-2-5-10-16)17-11-8-14-20-15-17/h2,4-5,8-12,14-15H,3,6-7,13H2,1H3/b18-12+
InChIKeyHXCYYOOGOVGGIJ-LDADJPATSA-N
MW295.38 g/mol
LogP4.25
Rot. Bonds7

About methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate

methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate (PubChem CID 13417302) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate
PubChem CID13417302
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Namemethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate
SMILESCOC(=O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIInChI=1S/C19H21NO2/c1-22-19(21)13-7-3-6-12-18(16-9-4-2-5-10-16)17-11-8-14-20-15-17/h2,4-5,8-12,14-15H,3,6-7,13H2,1H3/b18-12+
InChIKeyHXCYYOOGOVGGIJ-LDADJPATSA-N
XLogP4.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
The IUPAC name of methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate (CID 13417302) is methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate.
What is the SMILES notation for methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
The canonical SMILES for methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate is COC(=O)CCCC/C=C(\c1ccccc1)c1cccnc1.
What is the InChIKey of methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
The InChIKey is HXCYYOOGOVGGIJ-LDADJPATSA-N. The full InChI is InChI=1S/C19H21NO2/c1-22-19(21)13-7-3-6-12-18(16-9-4-2-5-10-16)17-11-8-14-20-15-17/h2,4-5,8-12,14-15H,3,6-7,13H2,1H3/b18-12+.
What are the key properties of methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate has a molecular weight of 295.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate is sourced from PubChem (CID 13417302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).