1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one

C14H19BrO3 — CID 105102302

IUPAC1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one
SMILESCOc1ccc(Br)c(CC(=O)CCC(C)OC)c1
InChIInChI=1S/C14H19BrO3/c1-10(17-2)4-5-12(16)8-11-9-13(18-3)6-7-14(11)15/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyDUXJVEGVZDQMPG-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.38
Rot. Bonds7

About 1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one

1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one (PubChem CID 105102302) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one
PubChem CID105102302
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one
SMILESCOc1ccc(Br)c(CC(=O)CCC(C)OC)c1
InChIInChI=1S/C14H19BrO3/c1-10(17-2)4-5-12(16)8-11-9-13(18-3)6-7-14(11)15/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyDUXJVEGVZDQMPG-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 65327573
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5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one
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CID 116562652
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CID 65327862
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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one (CID 105102302) is 1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one is COc1ccc(Br)c(CC(=O)CCC(C)OC)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one?
The InChIKey is DUXJVEGVZDQMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-10(17-2)4-5-12(16)8-11-9-13(18-3)6-7-14(11)15/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one?
1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one has a molecular weight of 315.21 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one is sourced from PubChem (CID 105102302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).