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

C20H23NO2 — CID 13417304

IUPACethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate
SMILESCCOC(=O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)14-8-4-7-13-19(17-10-5-3-6-11-17)18-12-9-15-21-16-18/h3,5-6,9-13,15-16H,2,4,7-8,14H2,1H3/b19-13+
InChIKeyJEQHQLCBOOCOCY-CPNJWEJPSA-N
MW309.41 g/mol
LogP4.64
Rot. Bonds8

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

ethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate (PubChem CID 13417304) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate.

Molecular Properties

Compound Nameethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate
PubChem CID13417304
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nameethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate
SMILESCCOC(=O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)14-8-4-7-13-19(17-10-5-3-6-11-17)18-12-9-15-21-16-18/h3,5-6,9-13,15-16H,2,4,7-8,14H2,1H3/b19-13+
InChIKeyJEQHQLCBOOCOCY-CPNJWEJPSA-N
XLogP4.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.64
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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Related Compounds

Ridogrel
CID 5362391
Isbogrel
CID 5284442
Oky-1581
CID 23663937
3-(Pyridin-4-yl)propanoic acid
CID 233243
3-(Pyridin-3-yl)propanoic acid
CID 259624
Ethyl 3-pyridylacetate
CID 96490
3-Pyridinebutanoic acid
CID 114
Ethyl pyridine-4-acetate
CID 736321
CV 6504
CID 93543
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
3-Phenyl-4-(3-pyridylmethylene)isoxazol-5-one
CID 2171879
Sulcatin
CID 10329907

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
The IUPAC name of ethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate (CID 13417304) is ethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate.
What is the SMILES notation for ethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
The canonical SMILES for ethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate is CCOC(=O)CCCC/C=C(\c1ccccc1)c1cccnc1.
What is the InChIKey of ethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
The InChIKey is JEQHQLCBOOCOCY-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-23-20(22)14-8-4-7-13-19(17-10-5-3-6-11-17)18-12-9-15-21-16-18/h3,5-6,9-13,15-16H,2,4,7-8,14H2,1H3/b19-13+.
What are the key properties of ethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
ethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate has a molecular weight of 309.41 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-phenyl-7-pyridin-3-ylhept-6-enoate is sourced from PubChem (CID 13417304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).