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

C35H44F3NO4 — CID 139802583

IUPAC5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
SMILESCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1
InChIInChI=1S/C35H44F3NO4/c1-3-4-5-6-10-22-43-30-19-21-33(39-25-30)32-24-29(18-20-31(32)28-13-8-7-9-14-28)27(15-11-17-34(40)41)16-12-23-42-26(2)35(36,37)38/h7-9,13-14,18-21,24-27H,3-6,10-12,15-17,22-23H2,1-2H3,(H,40,41)
InChIKeyRLBNUAHVJNFNCM-UHFFFAOYSA-N
MW599.73 g/mol
LogP9.85
Rot. Bonds19

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

5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid (PubChem CID 139802583) has the molecular formula C35H44F3NO4 and a molecular weight of 599.73 g/mol. Its IUPAC name is 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid.

Molecular Properties

Compound Name5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
PubChem CID139802583
Molecular FormulaC35H44F3NO4
Molecular Weight599.73 g/mol
Exact Mass599.32
IUPAC Name5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
SMILESCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1
InChIInChI=1S/C35H44F3NO4/c1-3-4-5-6-10-22-43-30-19-21-33(39-25-30)32-24-29(18-20-31(32)28-13-8-7-9-14-28)27(15-11-17-34(40)41)16-12-23-42-26(2)35(36,37)38/h7-9,13-14,18-21,24-27H,3-6,10-12,15-17,22-23H2,1-2H3,(H,40,41)
InChIKeyRLBNUAHVJNFNCM-UHFFFAOYSA-N
XLogP9.85
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 59.85
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]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
The IUPAC name of 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid (CID 139802583) is 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid.
What is the SMILES notation for 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
The canonical SMILES for 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid is CCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1.
What is the InChIKey of 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
The InChIKey is RLBNUAHVJNFNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3NO4/c1-3-4-5-6-10-22-43-30-19-21-33(39-25-30)32-24-29(18-20-31(32)28-13-8-7-9-14-28)27(15-11-17-34(40)41)16-12-23-42-26(2)35(36,37)38/h7-9,13-14,18-21,24-27H,3-6,10-12,15-17,22-23H2,1-2H3,(H,40,41).
What are the key properties of 5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
5-[3-(5-heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid has a molecular weight of 599.73 g/mol, XLogP of 9.85, 19 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]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid is sourced from PubChem (CID 139802583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).