methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate

C13H15BrO5 — CID 11695635

IUPACmethyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
SMILESCOC(=O)c1ccc(CBr)c(OC(C)C(=O)OC)c1
InChIInChI=1S/C13H15BrO5/c1-8(12(15)17-2)19-11-6-9(13(16)18-3)4-5-10(11)7-14/h4-6,8H,7H2,1-3H3
InChIKeyVHSPDSMFGFXPEL-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.31
Rot. Bonds5

About methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate

methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate (PubChem CID 11695635) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
PubChem CID11695635
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Namemethyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
SMILESCOC(=O)c1ccc(CBr)c(OC(C)C(=O)OC)c1
InChIInChI=1S/C13H15BrO5/c1-8(12(15)17-2)19-11-6-9(13(16)18-3)4-5-10(11)7-14/h4-6,8H,7H2,1-3H3
InChIKeyVHSPDSMFGFXPEL-UHFFFAOYSA-N
XLogP2.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(bromomethyl)-3-hydrazinylbenzoate
CID 130783050
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
CID 139560138
3-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxybenzoate
CID 2237504
methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate
CID 11278311
methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate
CID 43380135
methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate
CID 58376242
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
methyl 4-amino-2-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 106955156
ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
CID 145145919
methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107
methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
CID 134649793

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate?
The IUPAC name of methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate (CID 11695635) is methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate.
What is the SMILES notation for methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate?
The canonical SMILES for methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate is COC(=O)c1ccc(CBr)c(OC(C)C(=O)OC)c1.
What is the InChIKey of methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate?
The InChIKey is VHSPDSMFGFXPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5/c1-8(12(15)17-2)19-11-6-9(13(16)18-3)4-5-10(11)7-14/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate?
methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate has a molecular weight of 331.16 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate is sourced from PubChem (CID 11695635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).