methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate

C20H23BrO5 — CID 54249662

IUPACmethyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate
SMILESCOC(=O)CCCOc1ccc2ccc(OCCCBr)c(C(C)=O)c2c1
InChIInChI=1S/C20H23BrO5/c1-14(22)20-17-13-16(25-11-3-5-19(23)24-2)8-6-15(17)7-9-18(20)26-12-4-10-21/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyQVVXQSYUPZTZPP-UHFFFAOYSA-N
MW423.30 g/mol
LogP4.54
Rot. Bonds10

About methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate

methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate (PubChem CID 54249662) has the molecular formula C20H23BrO5 and a molecular weight of 423.30 g/mol. Its IUPAC name is methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate.

Molecular Properties

Compound Namemethyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate
PubChem CID54249662
Molecular FormulaC20H23BrO5
Molecular Weight423.30 g/mol
Exact Mass422.07
IUPAC Namemethyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate
SMILESCOC(=O)CCCOc1ccc2ccc(OCCCBr)c(C(C)=O)c2c1
InChIInChI=1S/C20H23BrO5/c1-14(22)20-17-13-16(25-11-3-5-19(23)24-2)8-6-15(17)7-9-18(20)26-12-4-10-21/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyQVVXQSYUPZTZPP-UHFFFAOYSA-N
XLogP4.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.54
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-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate
CID 159620499
4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid
CID 23318397
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
methyl 3-(6-bromonaphthalen-2-yl)oxypropanoate
CID 28879850
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087
1-[4-(3-bromopropoxy)-2-methylphenyl]ethanone
CID 11777949
methyl 3-(2-acetyl-4-bromophenoxy)propanoate
CID 63949521
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate
CID 60905380
ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
CID 63997339

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate?
The IUPAC name of methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate (CID 54249662) is methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate.
What is the SMILES notation for methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate?
The canonical SMILES for methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate is COC(=O)CCCOc1ccc2ccc(OCCCBr)c(C(C)=O)c2c1.
What is the InChIKey of methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate?
The InChIKey is QVVXQSYUPZTZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO5/c1-14(22)20-17-13-16(25-11-3-5-19(23)24-2)8-6-15(17)7-9-18(20)26-12-4-10-21/h6-9,13H,3-5,10-12H2,1-2H3.
What are the key properties of methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate?
methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate has a molecular weight of 423.30 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate is sourced from PubChem (CID 54249662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).