methyl 5-bromo-2,4-dipropoxybenzoate

C14H19BrO4 — CID 82550686

IUPACmethyl 5-bromo-2,4-dipropoxybenzoate
SMILESCCCOc1cc(OCCC)c(C(=O)OC)cc1Br
InChIInChI=1S/C14H19BrO4/c1-4-6-18-12-9-13(19-7-5-2)11(15)8-10(12)14(16)17-3/h8-9H,4-7H2,1-3H3
InChIKeyDPCJOVLBFZTQGD-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.81
Rot. Bonds7

About methyl 5-bromo-2,4-dipropoxybenzoate

methyl 5-bromo-2,4-dipropoxybenzoate (PubChem CID 82550686) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is methyl 5-bromo-2,4-dipropoxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2,4-dipropoxybenzoate
PubChem CID82550686
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Namemethyl 5-bromo-2,4-dipropoxybenzoate
SMILESCCCOc1cc(OCCC)c(C(=O)OC)cc1Br
InChIInChI=1S/C14H19BrO4/c1-4-6-18-12-9-13(19-7-5-2)11(15)8-10(12)14(16)17-3/h8-9H,4-7H2,1-3H3
InChIKeyDPCJOVLBFZTQGD-UHFFFAOYSA-N
XLogP3.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate
CID 135304311
methyl 2-bromo-3,4,5-tributoxybenzoate
CID 89142836
methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
methyl 5-iodo-2-propoxybenzoate
CID 69136629
methyl 3,4,5-tripropoxybenzoate
CID 19820325
(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
CID 130058692
methyl 4-methylsulfanyl-2-propoxybenzoate
CID 86116633
methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
1-(5-bromo-2,4-diethoxyphenyl)ethanone
CID 17245123
5-bromo-N-methyl-2,4-dipropoxyaniline
CID 82550683

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2,4-dipropoxybenzoate?
The IUPAC name of methyl 5-bromo-2,4-dipropoxybenzoate (CID 82550686) is methyl 5-bromo-2,4-dipropoxybenzoate.
What is the SMILES notation for methyl 5-bromo-2,4-dipropoxybenzoate?
The canonical SMILES for methyl 5-bromo-2,4-dipropoxybenzoate is CCCOc1cc(OCCC)c(C(=O)OC)cc1Br.
What is the InChIKey of methyl 5-bromo-2,4-dipropoxybenzoate?
The InChIKey is DPCJOVLBFZTQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-4-6-18-12-9-13(19-7-5-2)11(15)8-10(12)14(16)17-3/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 5-bromo-2,4-dipropoxybenzoate?
methyl 5-bromo-2,4-dipropoxybenzoate has a molecular weight of 331.21 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2,4-dipropoxybenzoate is sourced from PubChem (CID 82550686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).