5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid

C40H54F3NO4 — CID 139802602

IUPAC5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
SMILESCCCCCCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1
InChIInChI=1S/C40H54F3NO4/c1-3-4-5-6-7-8-9-10-11-15-27-48-35-24-26-38(44-30-35)37-29-34(23-25-36(37)33-18-13-12-14-19-33)32(20-16-22-39(45)46)21-17-28-47-31(2)40(41,42)43/h12-14,18-19,23-26,29-32H,3-11,15-17,20-22,27-28H2,1-2H3,(H,45,46)
InChIKeyBRPLHCHDSCOXJR-UHFFFAOYSA-N
MW669.87 g/mol
LogP11.80
Rot. Bonds24

About 5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid

5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid (PubChem CID 139802602) has the molecular formula C40H54F3NO4 and a molecular weight of 669.87 g/mol. Its IUPAC name is 5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid.

Molecular Properties

Compound Name5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
PubChem CID139802602
Molecular FormulaC40H54F3NO4
Molecular Weight669.87 g/mol
Exact Mass669.40
IUPAC Name5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
SMILESCCCCCCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1
InChIInChI=1S/C40H54F3NO4/c1-3-4-5-6-7-8-9-10-11-15-27-48-35-24-26-38(44-30-35)37-29-34(23-25-36(37)33-18-13-12-14-19-33)32(20-16-22-39(45)46)21-17-28-47-31(2)40(41,42)43/h12-14,18-19,23-26,29-32H,3-11,15-17,20-22,27-28H2,1-2H3,(H,45,46)
InChIKeyBRPLHCHDSCOXJR-UHFFFAOYSA-N
XLogP11.80
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 511.80
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-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
The IUPAC name of 5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid (CID 139802602) is 5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid.
What is the SMILES notation for 5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
The canonical SMILES for 5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid is CCCCCCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1.
What is the InChIKey of 5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
The InChIKey is BRPLHCHDSCOXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54F3NO4/c1-3-4-5-6-7-8-9-10-11-15-27-48-35-24-26-38(44-30-35)37-29-34(23-25-36(37)33-18-13-12-14-19-33)32(20-16-22-39(45)46)21-17-28-47-31(2)40(41,42)43/h12-14,18-19,23-26,29-32H,3-11,15-17,20-22,27-28H2,1-2H3,(H,45,46).
What are the key properties of 5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid has a molecular weight of 669.87 g/mol, XLogP of 11.80, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid is sourced from PubChem (CID 139802602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).