1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane

C17H23BrO3 — CID 166487040

IUPAC1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane
SMILESCC.OC(COCC#CC1CC1)COc1ccc(Br)cc1
InChIInChI=1S/C15H17BrO3.C2H6/c16-13-5-7-15(8-6-13)19-11-14(17)10-18-9-1-2-12-3-4-12;1-2/h5-8,12,14,17H,3-4,9-11H2;1-2H3
InChIKeyWURIGNONTMEYEZ-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.64
Rot. Bonds6

About 1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane

1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane (PubChem CID 166487040) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane
PubChem CID166487040
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane
SMILESCC.OC(COCC#CC1CC1)COc1ccc(Br)cc1
InChIInChI=1S/C15H17BrO3.C2H6/c16-13-5-7-15(8-6-13)19-11-14(17)10-18-9-1-2-12-3-4-12;1-2/h5-8,12,14,17H,3-4,9-11H2;1-2H3
InChIKeyWURIGNONTMEYEZ-UHFFFAOYSA-N
XLogP3.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-bromophenoxy)-3-[(2-methyloxiran-2-yl)methoxy]propan-2-ol
CID 166487178
1-(4-bromophenoxy)-4-methoxybutan-2-ol
CID 117236778
(2R)-1-(4-bromophenoxy)-3-(diethylamino)propan-2-ol
CID 26961688
2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol
CID 166487020
1-(4-bromophenoxy)-3-(cyclobutylamino)propan-2-ol
CID 55066785
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638
1-(4-bromophenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]propan-2-ol
CID 111858683
1-(4-bromophenoxy)-3-(2-cyclopropylpropan-2-ylamino)propan-2-ol
CID 104577850
1-(4-bromophenoxy)-3-[[(1R)-1-cyclopentylethyl]amino]propan-2-ol
CID 81395650
(2S)-1-(4-bromophenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 1308324
1-(4-bromophenoxy)-3-[(2-methylcyclohexyl)amino]propan-2-ol
CID 60632582
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane?
The IUPAC name of 1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane (CID 166487040) is 1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane.
What is the SMILES notation for 1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane?
The canonical SMILES for 1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane is CC.OC(COCC#CC1CC1)COc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane?
The InChIKey is WURIGNONTMEYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3.C2H6/c16-13-5-7-15(8-6-13)19-11-14(17)10-18-9-1-2-12-3-4-12;1-2/h5-8,12,14,17H,3-4,9-11H2;1-2H3.
What are the key properties of 1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane?
1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane has a molecular weight of 355.27 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane is sourced from PubChem (CID 166487040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).