1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one

C13H17BrO3 — CID 57102976

IUPAC1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one
SMILESCOc1cc(CC(C)=O)ccc1OCCCBr
InChIInChI=1S/C13H17BrO3/c1-10(15)8-11-4-5-12(13(9-11)16-2)17-7-3-6-14/h4-5,9H,3,6-8H2,1-2H3
InChIKeyFPJZDGQTWQNUAU-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.99
Rot. Bonds7

About 1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one

1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one (PubChem CID 57102976) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one
PubChem CID57102976
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one
SMILESCOc1cc(CC(C)=O)ccc1OCCCBr
InChIInChI=1S/C13H17BrO3/c1-10(15)8-11-4-5-12(13(9-11)16-2)17-7-3-6-14/h4-5,9H,3,6-8H2,1-2H3
InChIKeyFPJZDGQTWQNUAU-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
1-(3-bromopropoxy)-2,4-dimethoxybenzene
CID 119089808
2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride
CID 19015065
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate
CID 101120929
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
1-(4-tert-butyl-3-methoxyphenyl)propan-2-one
CID 58452209
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 68506990
4-(bromomethyl)-1-(2-fluoroethoxy)-2-methoxybenzene
CID 80694773

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one?
The IUPAC name of 1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one (CID 57102976) is 1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one.
What is the SMILES notation for 1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one?
The canonical SMILES for 1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one is COc1cc(CC(C)=O)ccc1OCCCBr.
What is the InChIKey of 1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one?
The InChIKey is FPJZDGQTWQNUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-10(15)8-11-4-5-12(13(9-11)16-2)17-7-3-6-14/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of 1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one?
1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one has a molecular weight of 301.18 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one is sourced from PubChem (CID 57102976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).