7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid

C23H25NO2 — CID 15667429

IUPAC7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccc(Cc2ccnc3ccccc23)cc1
InChIInChI=1S/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)17-20-15-16-24-22-9-6-5-8-21(20)22/h5-6,8-9,11-16H,1-4,7,10,17H2,(H,25,26)
InChIKeyRTZFQLTWYAZEIB-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.40
Rot. Bonds9

About 7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid

7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid (PubChem CID 15667429) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid
PubChem CID15667429
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccc(Cc2ccnc3ccccc23)cc1
InChIInChI=1S/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)17-20-15-16-24-22-9-6-5-8-21(20)22/h5-6,8-9,11-16H,1-4,7,10,17H2,(H,25,26)
InChIKeyRTZFQLTWYAZEIB-UHFFFAOYSA-N
XLogP5.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid?
The IUPAC name of 7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid (CID 15667429) is 7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid?
The canonical SMILES for 7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid is O=C(O)CCCCCCc1ccc(Cc2ccnc3ccccc23)cc1.
What is the InChIKey of 7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid?
The InChIKey is RTZFQLTWYAZEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)17-20-15-16-24-22-9-6-5-8-21(20)22/h5-6,8-9,11-16H,1-4,7,10,17H2,(H,25,26).
What are the key properties of 7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid?
7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid has a molecular weight of 347.46 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid is sourced from PubChem (CID 15667429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).