ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate

C14H19BrO4 — CID 69352259

IUPACethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)[C@H](O)c1cccc(OCCCCBr)c1
InChIInChI=1S/C14H19BrO4/c1-2-18-14(17)13(16)11-6-5-7-12(10-11)19-9-4-3-8-15/h5-7,10,13,16H,2-4,8-9H2,1H3/t13-/m1/s1
InChIKeyKKZLTORFKPEPBM-CYBMUJFWSA-N
MW331.21 g/mol
LogP2.84
Rot. Bonds8

About ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate

ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate (PubChem CID 69352259) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate
PubChem CID69352259
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Nameethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)[C@H](O)c1cccc(OCCCCBr)c1
InChIInChI=1S/C14H19BrO4/c1-2-18-14(17)13(16)11-6-5-7-12(10-11)19-9-4-3-8-15/h5-7,10,13,16H,2-4,8-9H2,1H3/t13-/m1/s1
InChIKeyKKZLTORFKPEPBM-CYBMUJFWSA-N
XLogP2.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.84
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

ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate
CID 22459007
ethyl 2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetate
CID 117367197
1-(4-bromobutoxy)-3-ethoxybenzene
CID 62338454
ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate
CID 117379558
ethyl 2-(3-cyclopentyloxyphenyl)-2-hydroxyacetate
CID 117415048
3-(6-bromohexoxy)benzamide
CID 59402930
3-(10-bromodecoxy)benzamide
CID 59402968
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
1,3-bis(10-bromodecoxy)benzene
CID 11800753
(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
CID 125467953
1-(3-butoxyphenyl)propan-1-ol
CID 83953800

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate?
The IUPAC name of ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate (CID 69352259) is ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate is CCOC(=O)[C@H](O)c1cccc(OCCCCBr)c1.
What is the InChIKey of ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate?
The InChIKey is KKZLTORFKPEPBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-2-18-14(17)13(16)11-6-5-7-12(10-11)19-9-4-3-8-15/h5-7,10,13,16H,2-4,8-9H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate?
ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate has a molecular weight of 331.21 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 69352259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).