ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate

C14H17BrO4 — CID 134648734

IUPACethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CBr)cc(CCC(=O)OC)c1
InChIInChI=1S/C14H17BrO4/c1-3-19-14(17)12-7-10(4-5-13(16)18-2)6-11(8-12)9-15/h6-8H,3-5,9H2,1-2H3
InChIKeyAGKPMUDLTMFERJ-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.86
Rot. Bonds6

About ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate

ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate (PubChem CID 134648734) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate
PubChem CID134648734
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Nameethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CBr)cc(CCC(=O)OC)c1
InChIInChI=1S/C14H17BrO4/c1-3-19-14(17)12-7-10(4-5-13(16)18-2)6-11(8-12)9-15/h6-8H,3-5,9H2,1-2H3
InChIKeyAGKPMUDLTMFERJ-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.86
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 3-(bromomethyl)-5-(3-bromopropyl)benzoate
CID 134648745
ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644300
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate
CID 134641156
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
CID 153352095
CID 153352095
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134643845
ethyl 3-bromo-5-(3-oxopropyl)benzoate
CID 134632899
ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate (CID 134648734) is ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate is CCOC(=O)c1cc(CBr)cc(CCC(=O)OC)c1.
What is the InChIKey of ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate?
The InChIKey is AGKPMUDLTMFERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-3-19-14(17)12-7-10(4-5-13(16)18-2)6-11(8-12)9-15/h6-8H,3-5,9H2,1-2H3.
What are the key properties of ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate?
ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate has a molecular weight of 329.19 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134648734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).