7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid

C26H30O2S — CID 15666621

IUPAC7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1sc(-c2ccccc2)cc1CCCc1ccccc1
InChIInChI=1S/C26H30O2S/c27-26(28)19-10-2-1-9-18-24-23(17-11-14-21-12-5-3-6-13-21)20-25(29-24)22-15-7-4-8-16-22/h3-8,12-13,15-16,20H,1-2,9-11,14,17-19H2,(H,27,28)
InChIKeyQBLCUCHXZZLQRO-UHFFFAOYSA-N
MW406.59 g/mol
LogP7.17
Rot. Bonds12

About 7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid

7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (PubChem CID 15666621) has the molecular formula C26H30O2S and a molecular weight of 406.59 g/mol. Its IUPAC name is 7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
PubChem CID15666621
Molecular FormulaC26H30O2S
Molecular Weight406.59 g/mol
Exact Mass406.20
IUPAC Name7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1sc(-c2ccccc2)cc1CCCc1ccccc1
InChIInChI=1S/C26H30O2S/c27-26(28)19-10-2-1-9-18-24-23(17-11-14-21-12-5-3-6-13-21)20-25(29-24)22-15-7-4-8-16-22/h3-8,12-13,15-16,20H,1-2,9-11,14,17-19H2,(H,27,28)
InChIKeyQBLCUCHXZZLQRO-UHFFFAOYSA-N
XLogP7.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 57.17
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-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The IUPAC name of 7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (CID 15666621) is 7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.
What is the SMILES notation for 7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The canonical SMILES for 7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is O=C(O)CCCCCCc1sc(-c2ccccc2)cc1CCCc1ccccc1.
What is the InChIKey of 7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The InChIKey is QBLCUCHXZZLQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O2S/c27-26(28)19-10-2-1-9-18-24-23(17-11-14-21-12-5-3-6-13-21)20-25(29-24)22-15-7-4-8-16-22/h3-8,12-13,15-16,20H,1-2,9-11,14,17-19H2,(H,27,28).
What are the key properties of 7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid has a molecular weight of 406.59 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-phenyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is sourced from PubChem (CID 15666621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).