methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate

C17H17BrO5 — CID 7694604

IUPACmethyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCCOc2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C17H17BrO5/c1-20-16-10-12(17(19)21-2)6-7-15(16)23-9-8-22-14-5-3-4-13(18)11-14/h3-7,10-11H,8-9H2,1-2H3
InChIKeyVHQASHPFPKDIMP-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.70
Rot. Bonds7

About methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate

methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate (PubChem CID 7694604) has the molecular formula C17H17BrO5 and a molecular weight of 381.22 g/mol. Its IUPAC name is methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate
PubChem CID7694604
Molecular FormulaC17H17BrO5
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Namemethyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCCOc2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C17H17BrO5/c1-20-16-10-12(17(19)21-2)6-7-15(16)23-9-8-22-14-5-3-4-13(18)11-14/h3-7,10-11H,8-9H2,1-2H3
InChIKeyVHQASHPFPKDIMP-UHFFFAOYSA-N
XLogP3.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene
CID 63535512
2-(3-bromophenoxy)ethyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 55326832
2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 5157484
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 35770710
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
1-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethanone
CID 78767186
methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate
CID 31525526
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate (CID 7694604) is methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate is COC(=O)c1ccc(OCCOc2cccc(Br)c2)c(OC)c1.
What is the InChIKey of methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate?
The InChIKey is VHQASHPFPKDIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO5/c1-20-16-10-12(17(19)21-2)6-7-15(16)23-9-8-22-14-5-3-4-13(18)11-14/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate?
methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate has a molecular weight of 381.22 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate is sourced from PubChem (CID 7694604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).