butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate

C15H19BrO4 — CID 25140764

IUPACbutyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCCCCOC(=O)CC(Br)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H19BrO4/c1-3-4-9-20-14(17)10-13(16)15(18)11-5-7-12(19-2)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyILCPGZQPYLZYDV-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.37
Rot. Bonds8

About butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate

butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate (PubChem CID 25140764) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate
PubChem CID25140764
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Namebutyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCCCCOC(=O)CC(Br)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H19BrO4/c1-3-4-9-20-14(17)10-13(16)15(18)11-5-7-12(19-2)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyILCPGZQPYLZYDV-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
icosyl 4-methoxybenzoate
CID 71438594
3-bromo-1-(4-methoxyphenyl)heptan-1-one
CID 22934236
2-heptoxy-1-(4-methoxyphenyl)propan-1-one
CID 43800113
dodecyl 2-[(4-methoxybenzoyl)-methylamino]acetate
CID 91715321
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
(2R)-2-hydroxy-1-(4-methoxyphenyl)tetradecan-1-one
CID 102140123
butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91699297
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate
CID 100959749

Frequently Asked Questions

What is the IUPAC name of butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate (CID 25140764) is butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate is CCCCOC(=O)CC(Br)C(=O)c1ccc(OC)cc1.
What is the InChIKey of butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is ILCPGZQPYLZYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-3-4-9-20-14(17)10-13(16)15(18)11-5-7-12(19-2)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate?
butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 343.22 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 25140764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).