(E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid

C21H23NO2 — CID 13417314

IUPAC(E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid
SMILESC=CCC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C21H23NO2/c1-2-9-18(21(23)24)12-6-7-14-20(17-10-4-3-5-11-17)19-13-8-15-22-16-19/h2-5,8,10-11,13-16,18H,1,6-7,9,12H2,(H,23,24)/b20-14+
InChIKeyVOWAZKMGCOSKBT-XSFVSMFZSA-N
MW321.42 g/mol
LogP4.96
Rot. Bonds9

About (E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid

(E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13417314) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13417314
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid
SMILESC=CCC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C21H23NO2/c1-2-9-18(21(23)24)12-6-7-14-20(17-10-4-3-5-11-17)19-13-8-15-22-16-19/h2-5,8,10-11,13-16,18H,1,6-7,9,12H2,(H,23,24)/b20-14+
InChIKeyVOWAZKMGCOSKBT-XSFVSMFZSA-N
XLogP4.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid (CID 13417314) is (E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid is C=CCC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O.
What is the InChIKey of (E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is VOWAZKMGCOSKBT-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-9-18(21(23)24)12-6-7-14-20(17-10-4-3-5-11-17)19-13-8-15-22-16-19/h2-5,8,10-11,13-16,18H,1,6-7,9,12H2,(H,23,24)/b20-14+.
What are the key properties of (E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 321.42 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-phenyl-2-prop-2-enyl-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13417314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).