dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate

C17H23BrO5 — CID 167279907

IUPACdimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCCCCCCCBr)cc1C(=O)OC
InChIInChI=1S/C17H23BrO5/c1-21-16(19)14-9-8-13(12-15(14)17(20)22-2)23-11-7-5-3-4-6-10-18/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyBFJDZXNAUXYRRM-UHFFFAOYSA-N
MW387.27 g/mol
LogP3.98
Rot. Bonds10

About dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate

dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate (PubChem CID 167279907) has the molecular formula C17H23BrO5 and a molecular weight of 387.27 g/mol. Its IUPAC name is dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
PubChem CID167279907
Molecular FormulaC17H23BrO5
Molecular Weight387.27 g/mol
Exact Mass386.07
IUPAC Namedimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCCCCCCCBr)cc1C(=O)OC
InChIInChI=1S/C17H23BrO5/c1-21-16(19)14-9-8-13(12-15(14)17(20)22-2)23-11-7-5-3-4-6-10-18/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyBFJDZXNAUXYRRM-UHFFFAOYSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
CID 162752160
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate
CID 54350444
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
CID 155584738
dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
CID 159988361
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
methyl 3-(10-bromodecoxy)-5-ethynylbenzoate
CID 163408100

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate (CID 167279907) is dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate is COC(=O)c1ccc(OCCCCCCCBr)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate?
The InChIKey is BFJDZXNAUXYRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO5/c1-21-16(19)14-9-8-13(12-15(14)17(20)22-2)23-11-7-5-3-4-6-10-18/h8-9,12H,3-7,10-11H2,1-2H3.
What are the key properties of dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate?
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate has a molecular weight of 387.27 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate is sourced from PubChem (CID 167279907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).