2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate

C18H19BrO4 — CID 23012974

IUPAC2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C18H19BrO4/c1-13(2)23-17-9-8-14(12-16(17)19)18(20)22-11-10-21-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyAUAGZEMJQICQLY-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.47
Rot. Bonds7

About 2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate

2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate (PubChem CID 23012974) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate
PubChem CID23012974
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C18H19BrO4/c1-13(2)23-17-9-8-14(12-16(17)19)18(20)22-11-10-21-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyAUAGZEMJQICQLY-UHFFFAOYSA-N
XLogP4.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17138612
2-phenoxyethyl 4-propan-2-yloxybenzoate
CID 23011936
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
3-bromo-N-[2-(2-phenoxyethoxy)phenyl]-4-propan-2-yloxybenzamide
CID 17130977
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17200296
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17149644
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate?
The IUPAC name of 2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate (CID 23012974) is 2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate.
What is the SMILES notation for 2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate?
The canonical SMILES for 2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)OCCOc2ccccc2)cc1Br.
What is the InChIKey of 2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate?
The InChIKey is AUAGZEMJQICQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-13(2)23-17-9-8-14(12-16(17)19)18(20)22-11-10-21-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate?
2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate has a molecular weight of 379.25 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate is sourced from PubChem (CID 23012974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).