1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one

C14H19BrO2 — CID 116747440

IUPAC1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO2/c1-4-14(5-2,17-3)13(16)10-11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyCYFJQZPOLNQRRC-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.77
Rot. Bonds6

About 1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one

1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one (PubChem CID 116747440) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one
PubChem CID116747440
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO2/c1-4-14(5-2,17-3)13(16)10-11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyCYFJQZPOLNQRRC-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one
CID 112574585
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
2-(4-bromophenyl)-N-tert-butylacetamide
CID 3273942
3-methoxy-3-methyl-1-phenylpentan-2-one
CID 116746653
2-(4-bromophenyl)-2-methoxybutanoic acid
CID 83845054
1,3-bis(4-bromophenyl)propan-2-one;1-bromo-4-[3-(4-bromophenyl)propyl]benzene
CID 157299042
(4-bromophenyl)methyl 2-amino-2-ethylbutanoate
CID 82823398
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid
CID 54901024
3-(4-bromophenyl)-2-oxopropanoic acid
CID 598758
(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
CID 19009870
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one (CID 116747440) is 1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one is CCC(CC)(OC)C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one?
The InChIKey is CYFJQZPOLNQRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-4-14(5-2,17-3)13(16)10-11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one?
1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one has a molecular weight of 299.21 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one is sourced from PubChem (CID 116747440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).