4-hydroxybutyl 4-(2-bromoethoxy)benzoate

C13H17BrO4 — CID 101418992

IUPAC4-hydroxybutyl 4-(2-bromoethoxy)benzoate
SMILESO=C(OCCCCO)c1ccc(OCCBr)cc1
InChIInChI=1S/C13H17BrO4/c14-7-10-17-12-5-3-11(4-6-12)13(16)18-9-2-1-8-15/h3-6,15H,1-2,7-10H2
InChIKeyIPFKHMHUAQZBEP-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.39
Rot. Bonds8

About 4-hydroxybutyl 4-(2-bromoethoxy)benzoate

4-hydroxybutyl 4-(2-bromoethoxy)benzoate (PubChem CID 101418992) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-hydroxybutyl 4-(2-bromoethoxy)benzoate.

Molecular Properties

Compound Name4-hydroxybutyl 4-(2-bromoethoxy)benzoate
PubChem CID101418992
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name4-hydroxybutyl 4-(2-bromoethoxy)benzoate
SMILESO=C(OCCCCO)c1ccc(OCCBr)cc1
InChIInChI=1S/C13H17BrO4/c14-7-10-17-12-5-3-11(4-6-12)13(16)18-9-2-1-8-15/h3-6,15H,1-2,7-10H2
InChIKeyIPFKHMHUAQZBEP-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-(6-hydroxyhexoxy)benzoate
CID 126733121
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid
CID 57119637
5-bromopentyl 4-methoxybenzoate
CID 164687331

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 4-(2-bromoethoxy)benzoate?
The IUPAC name of 4-hydroxybutyl 4-(2-bromoethoxy)benzoate (CID 101418992) is 4-hydroxybutyl 4-(2-bromoethoxy)benzoate.
What is the SMILES notation for 4-hydroxybutyl 4-(2-bromoethoxy)benzoate?
The canonical SMILES for 4-hydroxybutyl 4-(2-bromoethoxy)benzoate is O=C(OCCCCO)c1ccc(OCCBr)cc1.
What is the InChIKey of 4-hydroxybutyl 4-(2-bromoethoxy)benzoate?
The InChIKey is IPFKHMHUAQZBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c14-7-10-17-12-5-3-11(4-6-12)13(16)18-9-2-1-8-15/h3-6,15H,1-2,7-10H2.
What are the key properties of 4-hydroxybutyl 4-(2-bromoethoxy)benzoate?
4-hydroxybutyl 4-(2-bromoethoxy)benzoate has a molecular weight of 317.18 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 4-(2-bromoethoxy)benzoate is sourced from PubChem (CID 101418992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).