2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one

C16H23BrO3 — CID 63385990

IUPAC2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one
SMILESCCCOc1ccc(C(=O)C(Br)CC)cc1OCCC
InChIInChI=1S/C16H23BrO3/c1-4-9-19-14-8-7-12(16(18)13(17)6-3)11-15(14)20-10-5-2/h7-8,11,13H,4-6,9-10H2,1-3H3
InChIKeyBQKWFZDDPDUDMT-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.62
Rot. Bonds9

About 2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one

2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one (PubChem CID 63385990) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one
PubChem CID63385990
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one
SMILESCCCOc1ccc(C(=O)C(Br)CC)cc1OCCC
InChIInChI=1S/C16H23BrO3/c1-4-9-19-14-8-7-12(16(18)13(17)6-3)11-15(14)20-10-5-2/h7-8,11,13H,4-6,9-10H2,1-3H3
InChIKeyBQKWFZDDPDUDMT-UHFFFAOYSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one
CID 93481400
3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid
CID 113438044
2-cyclopropyl-1-(3,4-dipropoxyphenyl)propan-1-one
CID 83144881
2-(3,4-dipropoxyphenyl)-4-methylpentan-3-one
CID 79304001
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
3-amino-1-(3,4-dipropoxyphenyl)butan-1-one
CID 81462222
1-(3,4-dipropoxyphenyl)-3-hydroxyprop-2-en-1-one
CID 28896001
2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264024
4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene
CID 63440246
4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene
CID 63440244
2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
CID 54341335

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one?
The IUPAC name of 2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one (CID 63385990) is 2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one?
The canonical SMILES for 2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one is CCCOc1ccc(C(=O)C(Br)CC)cc1OCCC.
What is the InChIKey of 2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one?
The InChIKey is BQKWFZDDPDUDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-4-9-19-14-8-7-12(16(18)13(17)6-3)11-15(14)20-10-5-2/h7-8,11,13H,4-6,9-10H2,1-3H3.
What are the key properties of 2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one?
2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one has a molecular weight of 343.26 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one is sourced from PubChem (CID 63385990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).