(2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol

C15H14BrClO2 — CID 125487688

IUPAC(2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol
SMILESO[C@H](CCl)COc1ccc(-c2ccccc2)c(Br)c1
InChIInChI=1S/C15H14BrClO2/c16-15-8-13(19-10-12(18)9-17)6-7-14(15)11-4-2-1-3-5-11/h1-8,12,18H,9-10H2/t12-/m1/s1
InChIKeyLWKCHWVERNSQNI-GFCCVEGCSA-N
MW341.63 g/mol
LogP4.09
Rot. Bonds5

About (2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol

(2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol (PubChem CID 125487688) has the molecular formula C15H14BrClO2 and a molecular weight of 341.63 g/mol. Its IUPAC name is (2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol
PubChem CID125487688
Molecular FormulaC15H14BrClO2
Molecular Weight341.63 g/mol
Exact Mass339.99
IUPAC Name(2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol
SMILESO[C@H](CCl)COc1ccc(-c2ccccc2)c(Br)c1
InChIInChI=1S/C15H14BrClO2/c16-15-8-13(19-10-12(18)9-17)6-7-14(15)11-4-2-1-3-5-11/h1-8,12,18H,9-10H2/t12-/m1/s1
InChIKeyLWKCHWVERNSQNI-GFCCVEGCSA-N
XLogP4.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.63
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-chloro-3-(2-phenylphenoxy)propan-2-ol
CID 124571669
2-bromo-4-(chloromethyl)-1-phenylbenzene
CID 174628158
1-chloro-3-(2,3-dibromo-4-phenylnaphthalen-1-yl)oxypropan-2-ol
CID 13158229
(2R)-1-bromo-3-(4-phenylphenoxy)propan-2-ol
CID 101048888
2-bromo-1-phenyl-4-(trifluoromethoxy)benzene
CID 74892048
1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol
CID 53311158
2-(3-chloro-2-hydroxypropoxy)xanthen-9-one
CID 10638254
6-[2-hydroxy-3-(2-oxo-3-phenylchromen-6-yl)oxypropoxy]-3-phenylchromen-2-one
CID 146412107
bis[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]methanone
CID 53311159
1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol
CID 101328609
3-phenoxypropane-1,2-diol
CID 10857
3-phenoxypropane-1,2-diol
CID 158587241

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol?
The IUPAC name of (2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol (CID 125487688) is (2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol.
What is the SMILES notation for (2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol?
The canonical SMILES for (2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol is O[C@H](CCl)COc1ccc(-c2ccccc2)c(Br)c1.
What is the InChIKey of (2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol?
The InChIKey is LWKCHWVERNSQNI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14BrClO2/c16-15-8-13(19-10-12(18)9-17)6-7-14(15)11-4-2-1-3-5-11/h1-8,12,18H,9-10H2/t12-/m1/s1.
What are the key properties of (2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol?
(2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol has a molecular weight of 341.63 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-bromo-4-phenylphenoxy)-3-chloropropan-2-ol is sourced from PubChem (CID 125487688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).