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

C38H50F3NO4 — CID 139802599

IUPAC5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
SMILESCCCCCCCCCCCOc1ccc(-c2cc(C(CCCC(=O)O)CCOC(C)C(F)(F)F)ccc2-c2ccccc2)nc1
InChIInChI=1S/C38H50F3NO4/c1-3-4-5-6-7-8-9-10-14-25-46-33-21-23-36(42-28-33)35-27-32(20-22-34(35)31-16-12-11-13-17-31)30(18-15-19-37(43)44)24-26-45-29(2)38(39,40)41/h11-13,16-17,20-23,27-30H,3-10,14-15,18-19,24-26H2,1-2H3,(H,43,44)
InChIKeyMPLBZZNSRSFPBQ-UHFFFAOYSA-N
MW641.82 g/mol
LogP11.02
Rot. Bonds22

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

5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid (PubChem CID 139802599) has the molecular formula C38H50F3NO4 and a molecular weight of 641.82 g/mol. Its IUPAC name is 5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
PubChem CID139802599
Molecular FormulaC38H50F3NO4
Molecular Weight641.82 g/mol
Exact Mass641.37
IUPAC Name5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
SMILESCCCCCCCCCCCOc1ccc(-c2cc(C(CCCC(=O)O)CCOC(C)C(F)(F)F)ccc2-c2ccccc2)nc1
InChIInChI=1S/C38H50F3NO4/c1-3-4-5-6-7-8-9-10-14-25-46-33-21-23-36(42-28-33)35-27-32(20-22-34(35)31-16-12-11-13-17-31)30(18-15-19-37(43)44)24-26-45-29(2)38(39,40)41/h11-13,16-17,20-23,27-30H,3-10,14-15,18-19,24-26H2,1-2H3,(H,43,44)
InChIKeyMPLBZZNSRSFPBQ-UHFFFAOYSA-N
XLogP11.02
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 511.02
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-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The IUPAC name of 5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid (CID 139802599) is 5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid.
What is the SMILES notation for 5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The canonical SMILES for 5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid is CCCCCCCCCCCOc1ccc(-c2cc(C(CCCC(=O)O)CCOC(C)C(F)(F)F)ccc2-c2ccccc2)nc1.
What is the InChIKey of 5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The InChIKey is MPLBZZNSRSFPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F3NO4/c1-3-4-5-6-7-8-9-10-14-25-46-33-21-23-36(42-28-33)35-27-32(20-22-34(35)31-16-12-11-13-17-31)30(18-15-19-37(43)44)24-26-45-29(2)38(39,40)41/h11-13,16-17,20-23,27-30H,3-10,14-15,18-19,24-26H2,1-2H3,(H,43,44).
What are the key properties of 5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid has a molecular weight of 641.82 g/mol, XLogP of 11.02, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid is sourced from PubChem (CID 139802599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).