5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid

C34H42F3NO4 — CID 139802598

IUPAC5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
SMILESCCCCCCCOc1ccc(-c2cc(C(CCCC(=O)O)CCOC(C)C(F)(F)F)ccc2-c2ccccc2)nc1
InChIInChI=1S/C34H42F3NO4/c1-3-4-5-6-10-21-42-29-17-19-32(38-24-29)31-23-28(16-18-30(31)27-12-8-7-9-13-27)26(14-11-15-33(39)40)20-22-41-25(2)34(35,36)37/h7-9,12-13,16-19,23-26H,3-6,10-11,14-15,20-22H2,1-2H3,(H,39,40)
InChIKeyHLJXDNSDMODUQZ-UHFFFAOYSA-N
MW585.71 g/mol
LogP9.46
Rot. Bonds18

About 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid

5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid (PubChem CID 139802598) has the molecular formula C34H42F3NO4 and a molecular weight of 585.71 g/mol. Its IUPAC name is 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
PubChem CID139802598
Molecular FormulaC34H42F3NO4
Molecular Weight585.71 g/mol
Exact Mass585.31
IUPAC Name5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
SMILESCCCCCCCOc1ccc(-c2cc(C(CCCC(=O)O)CCOC(C)C(F)(F)F)ccc2-c2ccccc2)nc1
InChIInChI=1S/C34H42F3NO4/c1-3-4-5-6-10-21-42-29-17-19-32(38-24-29)31-23-28(16-18-30(31)27-12-8-7-9-13-27)26(14-11-15-33(39)40)20-22-41-25(2)34(35,36)37/h7-9,12-13,16-19,23-26H,3-6,10-11,14-15,20-22H2,1-2H3,(H,39,40)
InChIKeyHLJXDNSDMODUQZ-UHFFFAOYSA-N
XLogP9.46
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The IUPAC name of 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid (CID 139802598) is 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid.
What is the SMILES notation for 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The canonical SMILES for 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid is CCCCCCCOc1ccc(-c2cc(C(CCCC(=O)O)CCOC(C)C(F)(F)F)ccc2-c2ccccc2)nc1.
What is the InChIKey of 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The InChIKey is HLJXDNSDMODUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3NO4/c1-3-4-5-6-10-21-42-29-17-19-32(38-24-29)31-23-28(16-18-30(31)27-12-8-7-9-13-27)26(14-11-15-33(39)40)20-22-41-25(2)34(35,36)37/h7-9,12-13,16-19,23-26H,3-6,10-11,14-15,20-22H2,1-2H3,(H,39,40).
What are the key properties of 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid has a molecular weight of 585.71 g/mol, XLogP of 9.46, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid is sourced from PubChem (CID 139802598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).