methyl 2-bromo-4,6-dibutoxybenzoate

C16H23BrO4 — CID 70859460

IUPACmethyl 2-bromo-4,6-dibutoxybenzoate
SMILESCCCCOc1cc(Br)c(C(=O)OC)c(OCCCC)c1
InChIInChI=1S/C16H23BrO4/c1-4-6-8-20-12-10-13(17)15(16(18)19-3)14(11-12)21-9-7-5-2/h10-11H,4-9H2,1-3H3
InChIKeyDBTKCBSDVKRSBZ-UHFFFAOYSA-N
MW359.26 g/mol
LogP4.59
Rot. Bonds9

About methyl 2-bromo-4,6-dibutoxybenzoate

methyl 2-bromo-4,6-dibutoxybenzoate (PubChem CID 70859460) has the molecular formula C16H23BrO4 and a molecular weight of 359.26 g/mol. Its IUPAC name is methyl 2-bromo-4,6-dibutoxybenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4,6-dibutoxybenzoate
PubChem CID70859460
Molecular FormulaC16H23BrO4
Molecular Weight359.26 g/mol
Exact Mass358.08
IUPAC Namemethyl 2-bromo-4,6-dibutoxybenzoate
SMILESCCCCOc1cc(Br)c(C(=O)OC)c(OCCCC)c1
InChIInChI=1S/C16H23BrO4/c1-4-6-8-20-12-10-13(17)15(16(18)19-3)14(11-12)21-9-7-5-2/h10-11H,4-9H2,1-3H3
InChIKeyDBTKCBSDVKRSBZ-UHFFFAOYSA-N
XLogP4.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-4,6-dibutoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
2,4,6-tributoxyaniline
CID 130240432
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate
CID 7705076
1-bromo-4-butoxy-2-methoxybenzene
CID 90315981
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 2-bromo-3,4,5-tributoxybenzoate
CID 89142836
ethyl 2,4-dibutoxy-6-pentylbenzoate
CID 164835885
(2,4,6-tributoxyphenyl)phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 18514095
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4,6-dibutoxybenzoate?
The IUPAC name of methyl 2-bromo-4,6-dibutoxybenzoate (CID 70859460) is methyl 2-bromo-4,6-dibutoxybenzoate.
What is the SMILES notation for methyl 2-bromo-4,6-dibutoxybenzoate?
The canonical SMILES for methyl 2-bromo-4,6-dibutoxybenzoate is CCCCOc1cc(Br)c(C(=O)OC)c(OCCCC)c1.
What is the InChIKey of methyl 2-bromo-4,6-dibutoxybenzoate?
The InChIKey is DBTKCBSDVKRSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO4/c1-4-6-8-20-12-10-13(17)15(16(18)19-3)14(11-12)21-9-7-5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 2-bromo-4,6-dibutoxybenzoate?
methyl 2-bromo-4,6-dibutoxybenzoate has a molecular weight of 359.26 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4,6-dibutoxybenzoate is sourced from PubChem (CID 70859460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).