2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone

C19H21BrO3 — CID 139559458

IUPAC2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
SMILESCCCCOc1ccc(C(=O)CBr)c(OCc2ccccc2)c1
InChIInChI=1S/C19H21BrO3/c1-2-3-11-22-16-9-10-17(18(21)13-20)19(12-16)23-14-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3
InChIKeyLJYWQWDBWAIHJM-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.02
Rot. Bonds9

About 2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone

2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone (PubChem CID 139559458) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is 2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
PubChem CID139559458
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
SMILESCCCCOc1ccc(C(=O)CBr)c(OCc2ccccc2)c1
InChIInChI=1S/C19H21BrO3/c1-2-3-11-22-16-9-10-17(18(21)13-20)19(12-16)23-14-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3
InChIKeyLJYWQWDBWAIHJM-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.02
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

1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
2-bromo-1-(4-methyl-2-phenylmethoxyphenyl)ethanone
CID 11370597
2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850
[2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate
CID 54322254
(2-bromo-5-propoxyphenyl)-(4-methoxy-2-phenylmethoxyphenyl)methanone
CID 22897761
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone
CID 87906872
1-(4-hexoxy-2-hydroxyphenyl)-2-phenylethanone
CID 4534112
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
N'-(3-butoxybenzoyl)-2-phenylmethoxybenzohydrazide
CID 4956794
2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
CID 86036913

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone (CID 139559458) is 2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone is CCCCOc1ccc(C(=O)CBr)c(OCc2ccccc2)c1.
What is the InChIKey of 2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone?
The InChIKey is LJYWQWDBWAIHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-2-3-11-22-16-9-10-17(18(21)13-20)19(12-16)23-14-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3.
What are the key properties of 2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone?
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone has a molecular weight of 377.28 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 139559458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).