[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate

C30H37BrN2O3 — CID 21246931

IUPAC[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OCCCCCC)c(Br)c3)cc2)nc1
InChIInChI=1S/C30H37BrN2O3/c1-3-5-7-9-10-12-23-21-32-29(33-22-23)24-13-16-26(17-14-24)36-30(34)25-15-18-28(27(31)20-25)35-19-11-8-6-4-2/h13-18,20-22H,3-12,19H2,1-2H3
InChIKeyNVLVZRNQOCQLAF-UHFFFAOYSA-N
MW553.54 g/mol
LogP8.60
Rot. Bonds15

About [4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate

[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate (PubChem CID 21246931) has the molecular formula C30H37BrN2O3 and a molecular weight of 553.54 g/mol. Its IUPAC name is [4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate.

Molecular Properties

Compound Name[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
PubChem CID21246931
Molecular FormulaC30H37BrN2O3
Molecular Weight553.54 g/mol
Exact Mass552.20
IUPAC Name[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OCCCCCC)c(Br)c3)cc2)nc1
InChIInChI=1S/C30H37BrN2O3/c1-3-5-7-9-10-12-23-21-32-29(33-22-23)24-13-16-26(17-14-24)36-30(34)25-15-18-28(27(31)20-25)35-19-11-8-6-4-2/h13-18,20-22H,3-12,19H2,1-2H3
InChIKeyNVLVZRNQOCQLAF-UHFFFAOYSA-N
XLogP8.60
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 58.60
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-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
CID 21246999
[4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
CID 21246738
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
CID 21246853
[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
CID 21246689
[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-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate?
The IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate (CID 21246931) is [4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate.
What is the SMILES notation for [4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate?
The canonical SMILES for [4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate is CCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OCCCCCC)c(Br)c3)cc2)nc1.
What is the InChIKey of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate?
The InChIKey is NVLVZRNQOCQLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN2O3/c1-3-5-7-9-10-12-23-21-32-29(33-22-23)24-13-16-26(17-14-24)36-30(34)25-15-18-28(27(31)20-25)35-19-11-8-6-4-2/h13-18,20-22H,3-12,19H2,1-2H3.
What are the key properties of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate?
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate has a molecular weight of 553.54 g/mol, XLogP of 8.60, 15 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] 3-bromo-4-hexoxybenzoate is sourced from PubChem (CID 21246931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).