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

C33H43BrN2O3 — CID 21246999

IUPAC[4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)cc2)cc1Br
InChIInChI=1S/C33H43BrN2O3/c1-3-5-7-9-11-13-15-26-24-35-32(36-25-26)27-16-19-29(20-17-27)39-33(37)28-18-21-31(30(34)23-28)38-22-14-12-10-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3
InChIKeyGENJQXSJZOYSTA-UHFFFAOYSA-N
MW595.62 g/mol
LogP9.77
Rot. Bonds18

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

[4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate (PubChem CID 21246999) has the molecular formula C33H43BrN2O3 and a molecular weight of 595.62 g/mol. Its IUPAC name is [4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate.

Molecular Properties

Compound Name[4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
PubChem CID21246999
Molecular FormulaC33H43BrN2O3
Molecular Weight595.62 g/mol
Exact Mass594.25
IUPAC Name[4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)cc2)cc1Br
InChIInChI=1S/C33H43BrN2O3/c1-3-5-7-9-11-13-15-26-24-35-32(36-25-26)27-16-19-29(20-17-27)39-33(37)28-18-21-31(30(34)23-28)38-22-14-12-10-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3
InChIKeyGENJQXSJZOYSTA-UHFFFAOYSA-N
XLogP9.77
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 59.77
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'}

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Related Compounds

[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
CID 21246931
[4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
CID 21246738
[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-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
CID 21247003
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 21247180
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
CID 21247031
[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-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716

Frequently Asked Questions

What is the IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate?
The IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate (CID 21246999) is [4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate.
What is the SMILES notation for [4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate?
The canonical SMILES for [4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)cc2)cc1Br.
What is the InChIKey of [4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate?
The InChIKey is GENJQXSJZOYSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43BrN2O3/c1-3-5-7-9-11-13-15-26-24-35-32(36-25-26)27-16-19-29(20-17-27)39-33(37)28-18-21-31(30(34)23-28)38-22-14-12-10-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3.
What are the key properties of [4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate?
[4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate has a molecular weight of 595.62 g/mol, XLogP of 9.77, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate is sourced from PubChem (CID 21246999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).