[4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate

C28H33BrN2O3 — CID 21246738

IUPAC[4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCC)cn3)cc2)cc1Br
InChIInChI=1S/C28H33BrN2O3/c1-3-5-6-7-8-9-17-33-26-16-13-23(18-25(26)29)28(32)34-24-14-11-22(12-15-24)27-30-19-21(10-4-2)20-31-27/h11-16,18-20H,3-10,17H2,1-2H3
InChIKeyWUYYHHSVAQVUQY-UHFFFAOYSA-N
MW525.49 g/mol
LogP7.82
Rot. Bonds13

About [4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate

[4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate (PubChem CID 21246738) has the molecular formula C28H33BrN2O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is [4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate.

Molecular Properties

Compound Name[4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
PubChem CID21246738
Molecular FormulaC28H33BrN2O3
Molecular Weight525.49 g/mol
Exact Mass524.17
IUPAC Name[4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCC)cn3)cc2)cc1Br
InChIInChI=1S/C28H33BrN2O3/c1-3-5-6-7-8-9-17-33-26-16-13-23(18-25(26)29)28(32)34-24-14-11-22(12-15-24)27-30-19-21(10-4-2)20-31-27/h11-16,18-20H,3-10,17H2,1-2H3
InChIKeyWUYYHHSVAQVUQY-UHFFFAOYSA-N
XLogP7.82
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 57.82
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-propylpyrimidin-2-yl)phenyl] 3-bromo-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

Related Compounds

[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
CID 21246931
[4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
CID 21246999
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
CID 21247031
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 21247180
[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
CID 21246689
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
CID 21246853
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
CID 21247003
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
CID 21247039
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177

Frequently Asked Questions

What is the IUPAC name of [4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate?
The IUPAC name of [4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate (CID 21246738) is [4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate.
What is the SMILES notation for [4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate?
The canonical SMILES for [4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCC)cn3)cc2)cc1Br.
What is the InChIKey of [4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate?
The InChIKey is WUYYHHSVAQVUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O3/c1-3-5-6-7-8-9-17-33-26-16-13-23(18-25(26)29)28(32)34-24-14-11-22(12-15-24)27-30-19-21(10-4-2)20-31-27/h11-16,18-20H,3-10,17H2,1-2H3.
What are the key properties of [4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate?
[4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate has a molecular weight of 525.49 g/mol, XLogP of 7.82, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate is sourced from PubChem (CID 21246738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).