[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate

C32H40F2N2O3 — CID 19103663

IUPAC[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCC)cn3)cc2)c(F)c1F
InChIInChI=1S/C32H40F2N2O3/c1-3-5-7-9-11-13-21-38-28-20-19-27(29(33)30(28)34)32(37)39-26-17-15-25(16-18-26)31-35-22-24(23-36-31)14-12-10-8-6-4-2/h15-20,22-23H,3-14,21H2,1-2H3
InChIKeyOQBRVNDPQUUCGY-UHFFFAOYSA-N
MW538.68 g/mol
LogP8.89
Rot. Bonds17

About [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate

[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate (PubChem CID 19103663) has the molecular formula C32H40F2N2O3 and a molecular weight of 538.68 g/mol. Its IUPAC name is [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate.

Molecular Properties

Compound Name[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate
PubChem CID19103663
Molecular FormulaC32H40F2N2O3
Molecular Weight538.68 g/mol
Exact Mass538.30
IUPAC Name[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCC)cn3)cc2)c(F)c1F
InChIInChI=1S/C32H40F2N2O3/c1-3-5-7-9-11-13-21-38-28-20-19-27(29(33)30(28)34)32(37)39-26-17-15-25(16-18-26)31-35-22-24(23-36-31)14-12-10-8-6-4-2/h15-20,22-23H,3-14,21H2,1-2H3
InChIKeyOQBRVNDPQUUCGY-UHFFFAOYSA-N
XLogP8.89
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate 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-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate?
The IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate (CID 19103663) is [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate.
What is the SMILES notation for [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate?
The canonical SMILES for [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCC)cn3)cc2)c(F)c1F.
What is the InChIKey of [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate?
The InChIKey is OQBRVNDPQUUCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N2O3/c1-3-5-7-9-11-13-21-38-28-20-19-27(29(33)30(28)34)32(37)39-26-17-15-25(16-18-26)31-35-22-24(23-36-31)14-12-10-8-6-4-2/h15-20,22-23H,3-14,21H2,1-2H3.
What are the key properties of [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate?
[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate has a molecular weight of 538.68 g/mol, XLogP of 8.89, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate is sourced from PubChem (CID 19103663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).