ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate

C14H17BrO4 — CID 134642950

IUPACethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
SMILESCCOC(=O)c1ccc(C(=O)CCBr)c(OCC)c1
InChIInChI=1S/C14H17BrO4/c1-3-18-13-9-10(14(17)19-4-2)5-6-11(13)12(16)7-8-15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYABXGGYSECVPMC-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.23
Rot. Bonds7

About ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate

ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate (PubChem CID 134642950) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
PubChem CID134642950
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Nameethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
SMILESCCOC(=O)c1ccc(C(=O)CCBr)c(OCC)c1
InChIInChI=1S/C14H17BrO4/c1-3-18-13-9-10(14(17)19-4-2)5-6-11(13)12(16)7-8-15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYABXGGYSECVPMC-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134643943
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-carbamoyl-2-ethoxybenzoate
CID 132570188
ethyl 5-bromo-2-(3-bromopropanoyl)benzoate
CID 134633526
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134624533
3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468
3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 134624962
3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
CID 134624497
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate?
The IUPAC name of ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate (CID 134642950) is ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate.
What is the SMILES notation for ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate?
The canonical SMILES for ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate is CCOC(=O)c1ccc(C(=O)CCBr)c(OCC)c1.
What is the InChIKey of ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate?
The InChIKey is YABXGGYSECVPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-3-18-13-9-10(14(17)19-4-2)5-6-11(13)12(16)7-8-15/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate?
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate has a molecular weight of 329.19 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate is sourced from PubChem (CID 134642950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).