[4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate

C33H42FNO2 — CID 19858934

IUPAC[4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCCC)cn3)cc2)c(F)c1
InChIInChI=1S/C33H42FNO2/c1-3-5-7-9-11-12-14-26-16-22-30(31(34)24-26)33(36)37-29-20-18-28(19-21-29)32-23-17-27(25-35-32)15-13-10-8-6-4-2/h16-25H,3-15H2,1-2H3
InChIKeyJQMPRPLMIMSVLZ-UHFFFAOYSA-N
MW503.70 g/mol
LogP9.52
Rot. Bonds16

About [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate

[4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate (PubChem CID 19858934) has the molecular formula C33H42FNO2 and a molecular weight of 503.70 g/mol. Its IUPAC name is [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate.

Molecular Properties

Compound Name[4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate
PubChem CID19858934
Molecular FormulaC33H42FNO2
Molecular Weight503.70 g/mol
Exact Mass503.32
IUPAC Name[4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCCC)cn3)cc2)c(F)c1
InChIInChI=1S/C33H42FNO2/c1-3-5-7-9-11-12-14-26-16-22-30(31(34)24-26)33(36)37-29-20-18-28(19-21-29)32-23-17-27(25-35-32)15-13-10-8-6-4-2/h16-25H,3-15H2,1-2H3
InChIKeyJQMPRPLMIMSVLZ-UHFFFAOYSA-N
XLogP9.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.70
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate?
The IUPAC name of [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate (CID 19858934) is [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate.
What is the SMILES notation for [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate?
The canonical SMILES for [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate is CCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCCC)cn3)cc2)c(F)c1.
What is the InChIKey of [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate?
The InChIKey is JQMPRPLMIMSVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FNO2/c1-3-5-7-9-11-12-14-26-16-22-30(31(34)24-26)33(36)37-29-20-18-28(19-21-29)32-23-17-27(25-35-32)15-13-10-8-6-4-2/h16-25H,3-15H2,1-2H3.
What are the key properties of [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate?
[4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate has a molecular weight of 503.70 g/mol, XLogP of 9.52, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate is sourced from PubChem (CID 19858934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).