ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate

C14H17BrO4 — CID 134641262

IUPACethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
SMILESCCOC(=O)c1ccc(C(Br)C(C)=O)c(OCC)c1
InChIInChI=1S/C14H17BrO4/c1-4-18-12-8-10(14(17)19-5-2)6-7-11(12)13(15)9(3)16/h6-8,13H,4-5H2,1-3H3
InChIKeySEXDBOPKTWRFGR-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.29
Rot. Bonds6

About ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate

ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate (PubChem CID 134641262) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
PubChem CID134641262
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Nameethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
SMILESCCOC(=O)c1ccc(C(Br)C(C)=O)c(OCC)c1
InChIInChI=1S/C14H17BrO4/c1-4-18-12-8-10(14(17)19-5-2)6-7-11(12)13(15)9(3)16/h6-8,13H,4-5H2,1-3H3
InChIKeySEXDBOPKTWRFGR-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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-amino-3-(1-bromo-2-oxopropyl)benzoate
CID 134643197
1-bromo-1-(2-ethoxy-4-hydroxyphenyl)propan-2-one
CID 131365350
ethyl 3,4-diethoxybenzoate
CID 586407
4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid
CID 134642453
ethyl 3-ethoxy-4-(2-oxopropyl)benzoate
CID 134642967
ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate
CID 134641980
ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate
CID 134648960
ethyl 4-bromo-3-(1-bromoethyl)benzoate
CID 174587875
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
ethyl 3-(dimethylcarbamoyl)-4-ethoxybenzoate
CID 68872362
ethyl 4-ethoxyquinoline-7-carboxylate
CID 91667888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate?
The IUPAC name of ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate (CID 134641262) is ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate.
What is the SMILES notation for ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate?
The canonical SMILES for ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate is CCOC(=O)c1ccc(C(Br)C(C)=O)c(OCC)c1.
What is the InChIKey of ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate?
The InChIKey is SEXDBOPKTWRFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-4-18-12-8-10(14(17)19-5-2)6-7-11(12)13(15)9(3)16/h6-8,13H,4-5H2,1-3H3.
What are the key properties of ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate?
ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate has a molecular weight of 329.19 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate is sourced from PubChem (CID 134641262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).