1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol

C15H23BrO5 — CID 107263393

IUPAC1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)COc1c(Br)cc(CO)cc1OC
InChIInChI=1S/C15H23BrO5/c1-3-4-5-20-9-12(18)10-21-15-13(16)6-11(8-17)7-14(15)19-2/h6-7,12,17-18H,3-5,8-10H2,1-2H3
InChIKeyLZJCRWZCMNSDCD-UHFFFAOYSA-N
MW363.25 g/mol
LogP2.51
Rot. Bonds10

About 1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol

1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol (PubChem CID 107263393) has the molecular formula C15H23BrO5 and a molecular weight of 363.25 g/mol. Its IUPAC name is 1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol
PubChem CID107263393
Molecular FormulaC15H23BrO5
Molecular Weight363.25 g/mol
Exact Mass362.07
IUPAC Name1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)COc1c(Br)cc(CO)cc1OC
InChIInChI=1S/C15H23BrO5/c1-3-4-5-20-9-12(18)10-21-15-13(16)6-11(8-17)7-14(15)19-2/h6-7,12,17-18H,3-5,8-10H2,1-2H3
InChIKeyLZJCRWZCMNSDCD-UHFFFAOYSA-N
XLogP2.51
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol
CID 107741471
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133
1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol
CID 107262319
(3,5-dibromo-4-butoxyphenyl)methanol
CID 107738793
1-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63929607
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol
CID 60885645
[3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol
CID 113473758
5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966057
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol
CID 107263397
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol?
The IUPAC name of 1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol (CID 107263393) is 1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol.
What is the SMILES notation for 1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol?
The canonical SMILES for 1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol is CCCCOCC(O)COc1c(Br)cc(CO)cc1OC.
What is the InChIKey of 1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol?
The InChIKey is LZJCRWZCMNSDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO5/c1-3-4-5-20-9-12(18)10-21-15-13(16)6-11(8-17)7-14(15)19-2/h6-7,12,17-18H,3-5,8-10H2,1-2H3.
What are the key properties of 1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol?
1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol has a molecular weight of 363.25 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol is sourced from PubChem (CID 107263393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).