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

C41H56F3NO4 — CID 139802601

IUPAC5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
SMILESCCCCCCCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1
InChIInChI=1S/C41H56F3NO4/c1-3-4-5-6-7-8-9-10-11-12-16-28-49-36-25-27-39(45-31-36)38-30-35(24-26-37(38)34-19-14-13-15-20-34)33(21-17-23-40(46)47)22-18-29-48-32(2)41(42,43)44/h13-15,19-20,24-27,30-33H,3-12,16-18,21-23,28-29H2,1-2H3,(H,46,47)
InChIKeyVPJLPYUXWXYECA-UHFFFAOYSA-N
MW683.90 g/mol
LogP12.19
Rot. Bonds25

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

5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid (PubChem CID 139802601) has the molecular formula C41H56F3NO4 and a molecular weight of 683.90 g/mol. Its IUPAC name is 5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid.

Molecular Properties

Compound Name5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
PubChem CID139802601
Molecular FormulaC41H56F3NO4
Molecular Weight683.90 g/mol
Exact Mass683.42
IUPAC Name5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
SMILESCCCCCCCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1
InChIInChI=1S/C41H56F3NO4/c1-3-4-5-6-7-8-9-10-11-12-16-28-49-36-25-27-39(45-31-36)38-30-35(24-26-37(38)34-19-14-13-15-20-34)33(21-17-23-40(46)47)22-18-29-48-32(2)41(42,43)44/h13-15,19-20,24-27,30-33H,3-12,16-18,21-23,28-29H2,1-2H3,(H,46,47)
InChIKeyVPJLPYUXWXYECA-UHFFFAOYSA-N
XLogP12.19
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.90
LogP ≤ 512.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid with MolForge

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Related Compounds

5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
CID 139802718
5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
CID 139802653
5-[3-(6-hexadecyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
CID 139802669
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-nonoxyphenyl)-3-pyridinyl]benzoate
CID 139802755
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate
CID 139802676
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
CID 54473439
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915

Frequently Asked Questions

What is the IUPAC name of 5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
The IUPAC name of 5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid (CID 139802601) is 5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid.
What is the SMILES notation for 5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
The canonical SMILES for 5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid is CCCCCCCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1.
What is the InChIKey of 5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
The InChIKey is VPJLPYUXWXYECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56F3NO4/c1-3-4-5-6-7-8-9-10-11-12-16-28-49-36-25-27-39(45-31-36)38-30-35(24-26-37(38)34-19-14-13-15-20-34)33(21-17-23-40(46)47)22-18-29-48-32(2)41(42,43)44/h13-15,19-20,24-27,30-33H,3-12,16-18,21-23,28-29H2,1-2H3,(H,46,47).
What are the key properties of 5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?
5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid has a molecular weight of 683.90 g/mol, XLogP of 12.19, 25 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-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid is sourced from PubChem (CID 139802601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).