[2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate

C20H23BrO3 — CID 170722930

IUPAC[2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate
SMILESCOc1ccc(C(CBr)OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23BrO3/c1-20(2,3)16-9-5-15(6-10-16)19(22)24-18(13-21)14-7-11-17(23-4)12-8-14/h5-12,18H,13H2,1-4H3
InChIKeySIFSQEGPOWIYKA-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.29
Rot. Bonds5

About [2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate

[2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate (PubChem CID 170722930) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is [2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate
PubChem CID170722930
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Name[2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate
SMILESCOc1ccc(C(CBr)OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23BrO3/c1-20(2,3)16-9-5-15(6-10-16)19(22)24-18(13-21)14-7-11-17(23-4)12-8-14/h5-12,18H,13H2,1-4H3
InChIKeySIFSQEGPOWIYKA-UHFFFAOYSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride
CID 24835628
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate
CID 177460702
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione
CID 67265752
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
1-tert-butyl-4-[(1S)-1-(4-methoxyphenyl)propyl]benzene
CID 137362247

Frequently Asked Questions

What is the IUPAC name of [2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate (CID 170722930) is [2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate is COc1ccc(C(CBr)OC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate?
The InChIKey is SIFSQEGPOWIYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO3/c1-20(2,3)16-9-5-15(6-10-16)19(22)24-18(13-21)14-7-11-17(23-4)12-8-14/h5-12,18H,13H2,1-4H3.
What are the key properties of [2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate?
[2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate has a molecular weight of 391.31 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 170722930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).