3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite

C28H39BrO8P2 — CID 159106172

IUPAC3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite
SMILESBrCc1coc2ccccc12.CCOP(=O)(Cc1coc2ccccc12)OCC.CCOP(OCC)OCC
InChIInChI=1S/C13H17O4P.C9H7BrO.C6H15O3P/c1-3-16-18(14,17-4-2)10-11-9-15-13-8-6-5-7-12(11)13;10-5-7-6-11-9-4-2-1-3-8(7)9;1-4-7-10(8-5-2)9-6-3/h5-9H,3-4,10H2,1-2H3;1-4,6H,5H2;4-6H2,1-3H3
InChIKeyKDXMCCWUCKSTDF-UHFFFAOYSA-N
MW645.46 g/mol
LogP9.85
Rot. Bonds13

About 3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite

3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite (PubChem CID 159106172) has the molecular formula C28H39BrO8P2 and a molecular weight of 645.46 g/mol. Its IUPAC name is 3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite.

Molecular Properties

Compound Name3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite
PubChem CID159106172
Molecular FormulaC28H39BrO8P2
Molecular Weight645.46 g/mol
Exact Mass644.13
IUPAC Name3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite
SMILESBrCc1coc2ccccc12.CCOP(=O)(Cc1coc2ccccc12)OCC.CCOP(OCC)OCC
InChIInChI=1S/C13H17O4P.C9H7BrO.C6H15O3P/c1-3-16-18(14,17-4-2)10-11-9-15-13-8-6-5-7-12(11)13;10-5-7-6-11-9-4-2-1-3-8(7)9;1-4-7-10(8-5-2)9-6-3/h5-9H,3-4,10H2,1-2H3;1-4,6H,5H2;4-6H2,1-3H3
InChIKeyKDXMCCWUCKSTDF-UHFFFAOYSA-N
XLogP9.85
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.46
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran
CID 102263185
[2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite
CID 59769793
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
acetyl 2-(1-benzofuran-3-yl)acetate
CID 175154988
N-(1-benzofuran-3-ylmethyl)-1-ethoxy-3-methylbutan-2-amine
CID 103271001
1-benzofuran-3-ylmethyl(triethyl)azanium
CID 177385242
N-(1-benzofuran-3-ylmethyl)-3-ethoxycyclobutan-1-amine
CID 103917742
3-(diethoxyphosphorylmethyl)-N-methylfuran-2-amine
CID 151824038
3-(6-methoxyhexyl)-1-benzofuran
CID 67274703
2-(1-benzofuran-3-yl)-N-[2-(diethylamino)ethyl]acetamide
CID 110463889
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
1-(diethoxyphosphorylmethyl)-2-(2-methoxyethoxy)benzene
CID 87175437

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite?
The IUPAC name of 3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite (CID 159106172) is 3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite.
What is the SMILES notation for 3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite?
The canonical SMILES for 3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite is BrCc1coc2ccccc12.CCOP(=O)(Cc1coc2ccccc12)OCC.CCOP(OCC)OCC.
What is the InChIKey of 3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite?
The InChIKey is KDXMCCWUCKSTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4P.C9H7BrO.C6H15O3P/c1-3-16-18(14,17-4-2)10-11-9-15-13-8-6-5-7-12(11)13;10-5-7-6-11-9-4-2-1-3-8(7)9;1-4-7-10(8-5-2)9-6-3/h5-9H,3-4,10H2,1-2H3;1-4,6H,5H2;4-6H2,1-3H3.
What are the key properties of 3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite?
3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite has a molecular weight of 645.46 g/mol, XLogP of 9.85, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite is sourced from PubChem (CID 159106172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).