ethyl 2-(4-bromophenyl)-4-methoxybutanoate

C13H17BrO3 — CID 143958624

IUPACethyl 2-(4-bromophenyl)-4-methoxybutanoate
SMILESCCOC(=O)C(CCOC)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3/c1-3-17-13(15)12(8-9-16-2)10-4-6-11(14)7-5-10/h4-7,12H,3,8-9H2,1-2H3
InChIKeyGJYMFPWYSLHDGP-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.13
Rot. Bonds6

About ethyl 2-(4-bromophenyl)-4-methoxybutanoate

ethyl 2-(4-bromophenyl)-4-methoxybutanoate (PubChem CID 143958624) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-4-methoxybutanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-4-methoxybutanoate
PubChem CID143958624
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Nameethyl 2-(4-bromophenyl)-4-methoxybutanoate
SMILESCCOC(=O)C(CCOC)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3/c1-3-17-13(15)12(8-9-16-2)10-4-6-11(14)7-5-10/h4-7,12H,3,8-9H2,1-2H3
InChIKeyGJYMFPWYSLHDGP-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-bromophenyl)butanoate
CID 57082745
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669
ethyl 2-(4-bromophenyl)-2-isocyanoacetate
CID 139260188
ethyl (2R)-2-(4-aminophenyl)hexanoate
CID 124565457
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
2-(4-bromophenyl)-4-methoxybutan-1-amine
CID 79441671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-4-methoxybutanoate?
The IUPAC name of ethyl 2-(4-bromophenyl)-4-methoxybutanoate (CID 143958624) is ethyl 2-(4-bromophenyl)-4-methoxybutanoate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-4-methoxybutanoate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-4-methoxybutanoate is CCOC(=O)C(CCOC)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-4-methoxybutanoate?
The InChIKey is GJYMFPWYSLHDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-17-13(15)12(8-9-16-2)10-4-6-11(14)7-5-10/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenyl)-4-methoxybutanoate?
ethyl 2-(4-bromophenyl)-4-methoxybutanoate has a molecular weight of 301.18 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-4-methoxybutanoate is sourced from PubChem (CID 143958624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).