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

C14H19BrO2 — CID 116747441

IUPAC1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrO2/c1-4-14(5-2,17-3)13(16)10-11-7-6-8-12(15)9-11/h6-9H,4-5,10H2,1-3H3
InChIKeyPRXCEQBPLQQEAM-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.77
Rot. Bonds6

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

1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one (PubChem CID 116747441) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one
PubChem CID116747441
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrO2/c1-4-14(5-2,17-3)13(16)10-11-7-6-8-12(15)9-11/h6-9H,4-5,10H2,1-3H3
InChIKeyPRXCEQBPLQQEAM-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

Analyze 1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bromo 2-(3-bromophenyl)acetate
CID 174910278
methyl 2-[[2-(3-bromophenyl)acetyl]amino]acetate
CID 55207927
methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate
CID 66560549
2-(3-bromophenyl)acetate
CID 3608673
N-[3-(bromomethyl)pentan-3-yl]-2-(3-bromophenyl)acetamide
CID 113275793
1-(3-bromophenyl)-3-ethoxypentan-2-one
CID 116707451
1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one
CID 103024454
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(3-bromophenyl)acetamide
CID 114010943
1-(3-bromophenyl)-3-methyl-3-morpholin-4-ylbutan-2-one
CID 79045436
2-(3-bromophenyl)acetamide
CID 11736027
iodo 2-(3-bromophenyl)acetate
CID 155449676
2-(3-bromophenyl)-N-propylacetamide
CID 4084138

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one?
The IUPAC name of 1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one (CID 116747441) is 1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one?
The canonical SMILES for 1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one is CCC(CC)(OC)C(=O)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one?
The InChIKey is PRXCEQBPLQQEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-4-14(5-2,17-3)13(16)10-11-7-6-8-12(15)9-11/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one?
1-(3-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-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one is sourced from PubChem (CID 116747441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).