3-phenylpropyl 5-bromo-2-ethoxybenzoate

C18H19BrO3 — CID 23012843

IUPAC3-phenylpropyl 5-bromo-2-ethoxybenzoate
SMILESCCOc1ccc(Br)cc1C(=O)OCCCc1ccccc1
InChIInChI=1S/C18H19BrO3/c1-2-21-17-11-10-15(19)13-16(17)18(20)22-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3
InChIKeyPYAZMTIXQFYUST-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.64
Rot. Bonds7

About 3-phenylpropyl 5-bromo-2-ethoxybenzoate

3-phenylpropyl 5-bromo-2-ethoxybenzoate (PubChem CID 23012843) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is 3-phenylpropyl 5-bromo-2-ethoxybenzoate.

Molecular Properties

Compound Name3-phenylpropyl 5-bromo-2-ethoxybenzoate
PubChem CID23012843
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name3-phenylpropyl 5-bromo-2-ethoxybenzoate
SMILESCCOc1ccc(Br)cc1C(=O)OCCCc1ccccc1
InChIInChI=1S/C18H19BrO3/c1-2-21-17-11-10-15(19)13-16(17)18(20)22-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3
InChIKeyPYAZMTIXQFYUST-UHFFFAOYSA-N
XLogP4.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
N-(3-amino-3-oxopropyl)-5-bromo-2-ethoxy-N-(2-phenylethyl)benzamide
CID 54789789
5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17138040
5-bromo-2-ethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2947744
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490
5-bromo-2-butoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131495
[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17161444
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
5-bromo-2-ethoxy-N'-(2-phenylacetyl)benzohydrazide
CID 17353032

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-bromo-2-ethoxybenzoate?
The IUPAC name of 3-phenylpropyl 5-bromo-2-ethoxybenzoate (CID 23012843) is 3-phenylpropyl 5-bromo-2-ethoxybenzoate.
What is the SMILES notation for 3-phenylpropyl 5-bromo-2-ethoxybenzoate?
The canonical SMILES for 3-phenylpropyl 5-bromo-2-ethoxybenzoate is CCOc1ccc(Br)cc1C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 5-bromo-2-ethoxybenzoate?
The InChIKey is PYAZMTIXQFYUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-2-21-17-11-10-15(19)13-16(17)18(20)22-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3.
What are the key properties of 3-phenylpropyl 5-bromo-2-ethoxybenzoate?
3-phenylpropyl 5-bromo-2-ethoxybenzoate has a molecular weight of 363.25 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-bromo-2-ethoxybenzoate is sourced from PubChem (CID 23012843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).