1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one

C16H18Br2O3 — CID 171078696

IUPAC1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one
SMILESC#CCOCCOCC(C)(C(=O)CBr)c1cccc(Br)c1
InChIInChI=1S/C16H18Br2O3/c1-3-7-20-8-9-21-12-16(2,15(19)11-17)13-5-4-6-14(18)10-13/h1,4-6,10H,7-9,11-12H2,2H3
InChIKeyJSMHGNBNLMGWRG-UHFFFAOYSA-N
MW418.13 g/mol
LogP3.34
Rot. Bonds9

About 1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one

1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one (PubChem CID 171078696) has the molecular formula C16H18Br2O3 and a molecular weight of 418.13 g/mol. Its IUPAC name is 1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one.

Molecular Properties

Compound Name1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one
PubChem CID171078696
Molecular FormulaC16H18Br2O3
Molecular Weight418.13 g/mol
Exact Mass415.96
IUPAC Name1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one
SMILESC#CCOCCOCC(C)(C(=O)CBr)c1cccc(Br)c1
InChIInChI=1S/C16H18Br2O3/c1-3-7-20-8-9-21-12-16(2,15(19)11-17)13-5-4-6-14(18)10-13/h1,4-6,10H,7-9,11-12H2,2H3
InChIKeyJSMHGNBNLMGWRG-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.13
LogP ≤ 53.34
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate
CID 171078312
2-(3-bromophenyl)-2-methyloct-7-ynoic acid
CID 171079303
tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate
CID 159432290
1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
CID 171078953
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide
CID 171077098
2-methyl-1,3-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxymethyl]propane
CID 25199391
tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
CID 66665702
tert-butyl N-[2-(3-bromophenyl)-1-(methoxyamino)propan-2-yl]carbamate
CID 87349015
2-(3-bromophenyl)-1-methoxypropan-2-ol
CID 79566424

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one?
The IUPAC name of 1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one (CID 171078696) is 1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one.
What is the SMILES notation for 1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one?
The canonical SMILES for 1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one is C#CCOCCOCC(C)(C(=O)CBr)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one?
The InChIKey is JSMHGNBNLMGWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2O3/c1-3-7-20-8-9-21-12-16(2,15(19)11-17)13-5-4-6-14(18)10-13/h1,4-6,10H,7-9,11-12H2,2H3.
What are the key properties of 1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one?
1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one has a molecular weight of 418.13 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one is sourced from PubChem (CID 171078696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).