5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid

C37H48F3NO3 — CID 139802653

IUPAC5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
SMILESCCCCCCCCCCc1ccc(-c2cc(C(CCCC(=O)O)CCOC(C)C(F)(F)F)ccc2-c2ccccc2)cn1
InChIInChI=1S/C37H48F3NO3/c1-3-4-5-6-7-8-9-13-18-33-22-20-32(27-41-33)35-26-31(21-23-34(35)30-15-11-10-12-16-30)29(17-14-19-36(42)43)24-25-44-28(2)37(38,39)40/h10-12,15-16,20-23,26-29H,3-9,13-14,17-19,24-25H2,1-2H3,(H,42,43)
InChIKeyJYUCFRWKFYVXIG-UHFFFAOYSA-N
MW611.79 g/mol
LogP10.79
Rot. Bonds20

About 5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid

5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid (PubChem CID 139802653) has the molecular formula C37H48F3NO3 and a molecular weight of 611.79 g/mol. Its IUPAC name is 5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
PubChem CID139802653
Molecular FormulaC37H48F3NO3
Molecular Weight611.79 g/mol
Exact Mass611.36
IUPAC Name5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
SMILESCCCCCCCCCCc1ccc(-c2cc(C(CCCC(=O)O)CCOC(C)C(F)(F)F)ccc2-c2ccccc2)cn1
InChIInChI=1S/C37H48F3NO3/c1-3-4-5-6-7-8-9-13-18-33-22-20-32(27-41-33)35-26-31(21-23-34(35)30-15-11-10-12-16-30)29(17-14-19-36(42)43)24-25-44-28(2)37(38,39)40/h10-12,15-16,20-23,26-29H,3-9,13-14,17-19,24-25H2,1-2H3,(H,42,43)
InChIKeyJYUCFRWKFYVXIG-UHFFFAOYSA-N
XLogP10.79
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(6-hexadecyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
CID 139802669
5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
CID 139802718
5-[4-phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
CID 139802601
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
CID 139693617
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
CID 54473439
5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine
CID 19859113
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-tetradecylphenyl)-2-pyridinyl]benzoate
CID 139802703
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802770
7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802632

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The IUPAC name of 5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid (CID 139802653) is 5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid.
What is the SMILES notation for 5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The canonical SMILES for 5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid is CCCCCCCCCCc1ccc(-c2cc(C(CCCC(=O)O)CCOC(C)C(F)(F)F)ccc2-c2ccccc2)cn1.
What is the InChIKey of 5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The InChIKey is JYUCFRWKFYVXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F3NO3/c1-3-4-5-6-7-8-9-13-18-33-22-20-32(27-41-33)35-26-31(21-23-34(35)30-15-11-10-12-16-30)29(17-14-19-36(42)43)24-25-44-28(2)37(38,39)40/h10-12,15-16,20-23,26-29H,3-9,13-14,17-19,24-25H2,1-2H3,(H,42,43).
What are the key properties of 5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid has a molecular weight of 611.79 g/mol, XLogP of 10.79, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-decyl-3-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid is sourced from PubChem (CID 139802653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).