(E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid

C23H25NO2 — CID 13417323

IUPAC(E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C1=CCCC1
InChIInChI=1S/C23H25NO2/c25-23(26)22(19-11-4-5-12-19)15-7-6-14-21(18-9-2-1-3-10-18)20-13-8-16-24-17-20/h1-3,8-11,13-14,16-17,22H,4-7,12,15H2,(H,25,26)/b21-14+
InChIKeyUMFGQMBDXVJCGT-KGENOOAVSA-N
MW347.46 g/mol
LogP5.49
Rot. Bonds8

About (E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid

(E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13417323) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13417323
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C1=CCCC1
InChIInChI=1S/C23H25NO2/c25-23(26)22(19-11-4-5-12-19)15-7-6-14-21(18-9-2-1-3-10-18)20-13-8-16-24-17-20/h1-3,8-11,13-14,16-17,22H,4-7,12,15H2,(H,25,26)/b21-14+
InChIKeyUMFGQMBDXVJCGT-KGENOOAVSA-N
XLogP5.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.49
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)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid (CID 13417323) is (E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is O=C(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C1=CCCC1.
What is the InChIKey of (E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is UMFGQMBDXVJCGT-KGENOOAVSA-N. The full InChI is InChI=1S/C23H25NO2/c25-23(26)22(19-11-4-5-12-19)15-7-6-14-21(18-9-2-1-3-10-18)20-13-8-16-24-17-20/h1-3,8-11,13-14,16-17,22H,4-7,12,15H2,(H,25,26)/b21-14+.
What are the key properties of (E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
(E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 347.46 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(cyclopenten-1-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13417323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).