methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate

C15H19BrO4 — CID 65007897

IUPACmethyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC2(CBr)CCC2)c(OC)c1
InChIInChI=1S/C15H19BrO4/c1-18-13-8-11(14(17)19-2)4-5-12(13)20-10-15(9-16)6-3-7-15/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyXPQSIELWRJGNSI-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.43
Rot. Bonds6

About methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate

methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate (PubChem CID 65007897) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate
PubChem CID65007897
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Namemethyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC2(CBr)CCC2)c(OC)c1
InChIInChI=1S/C15H19BrO4/c1-18-13-8-11(14(17)19-2)4-5-12(13)20-10-15(9-16)6-3-7-15/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyXPQSIELWRJGNSI-UHFFFAOYSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.43
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

1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone
CID 65008577
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene
CID 65008049
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
CID 144796424
methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
CID 35964734
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
methyl 3-methoxy-4-(pyridin-4-ylmethoxy)benzoate
CID 16785387
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene
CID 65007893

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate (CID 65007897) is methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate is COC(=O)c1ccc(OCC2(CBr)CCC2)c(OC)c1.
What is the InChIKey of methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate?
The InChIKey is XPQSIELWRJGNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-18-13-8-11(14(17)19-2)4-5-12(13)20-10-15(9-16)6-3-7-15/h4-5,8H,3,6-7,9-10H2,1-2H3.
What are the key properties of methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate?
methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate has a molecular weight of 343.22 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate is sourced from PubChem (CID 65007897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).