2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone

C12H15BrO3 — CID 54341335

IUPAC2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
SMILESCCCOc1cc(C(=O)CBr)ccc1OC
InChIInChI=1S/C12H15BrO3/c1-3-6-16-12-7-9(10(14)8-13)4-5-11(12)15-2/h4-5,7H,3,6,8H2,1-2H3
InChIKeyTZDTYQJWAGODGP-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.06
Rot. Bonds6

About 2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone

2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone (PubChem CID 54341335) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
PubChem CID54341335
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
SMILESCCCOc1cc(C(=O)CBr)ccc1OC
InChIInChI=1S/C12H15BrO3/c1-3-6-16-12-7-9(10(14)8-13)4-5-11(12)15-2/h4-5,7H,3,6,8H2,1-2H3
InChIKeyTZDTYQJWAGODGP-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.06
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

2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone
CID 119094833
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
CID 140988709
2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
CID 87613881
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 54438505
3-butoxy-4-methoxybenzoyl chloride
CID 15733507
4-methoxy-3-pentoxybenzamide
CID 82041442
3-(diethylamino)-1-(3,4-dipropoxyphenyl)propan-1-one
CID 82050339
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone (CID 54341335) is 2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone is CCCOc1cc(C(=O)CBr)ccc1OC.
What is the InChIKey of 2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone?
The InChIKey is TZDTYQJWAGODGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-6-16-12-7-9(10(14)8-13)4-5-11(12)15-2/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of 2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone?
2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone has a molecular weight of 287.15 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone is sourced from PubChem (CID 54341335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).