methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate

C18H17BrO5 — CID 23012545

IUPACmethyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
SMILESCCCOc1cccc(C(=O)Oc2ccc(C(=O)OC)cc2Br)c1
InChIInChI=1S/C18H17BrO5/c1-3-9-23-14-6-4-5-12(10-14)18(21)24-16-8-7-13(11-15(16)19)17(20)22-2/h4-8,10-11H,3,9H2,1-2H3
InChIKeyOZQZXLWDRBJIBM-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.24
Rot. Bonds6

About methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate

methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate (PubChem CID 23012545) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
PubChem CID23012545
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Namemethyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
SMILESCCCOc1cccc(C(=O)Oc2ccc(C(=O)OC)cc2Br)c1
InChIInChI=1S/C18H17BrO5/c1-3-9-23-14-6-4-5-12(10-14)18(21)24-16-8-7-13(11-15(16)19)17(20)22-2/h4-8,10-11H,3,9H2,1-2H3
InChIKeyOZQZXLWDRBJIBM-UHFFFAOYSA-N
XLogP4.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
methyl 3-octoxybenzoate
CID 72706029
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012636
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
methyl 4-[(3-propoxybenzoyl)amino]benzoate
CID 2293242
2-(3-propoxybenzoyl)oxybenzoic acid
CID 54854800
3-bromo-4-propoxy-N-(3-propoxyphenyl)benzamide
CID 17096782
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate?
The IUPAC name of methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate (CID 23012545) is methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate?
The canonical SMILES for methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate is CCCOc1cccc(C(=O)Oc2ccc(C(=O)OC)cc2Br)c1.
What is the InChIKey of methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate?
The InChIKey is OZQZXLWDRBJIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-3-9-23-14-6-4-5-12(10-14)18(21)24-16-8-7-13(11-15(16)19)17(20)22-2/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate?
methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate has a molecular weight of 393.23 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate is sourced from PubChem (CID 23012545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).