(4-bromophenyl)-dibutoxyphosphorylmethanol

C15H24BrO4P — CID 3707950

IUPAC(4-bromophenyl)-dibutoxyphosphorylmethanol
SMILESCCCCOP(=O)(OCCCC)C(O)c1ccc(Br)cc1
InChIInChI=1S/C15H24BrO4P/c1-3-5-11-19-21(18,20-12-6-4-2)15(17)13-7-9-14(16)10-8-13/h7-10,15,17H,3-6,11-12H2,1-2H3
InChIKeyGADVMYIWWOSWOR-UHFFFAOYSA-N
MW379.23 g/mol
LogP5.27
Rot. Bonds10

About (4-bromophenyl)-dibutoxyphosphorylmethanol

(4-bromophenyl)-dibutoxyphosphorylmethanol (PubChem CID 3707950) has the molecular formula C15H24BrO4P and a molecular weight of 379.23 g/mol. Its IUPAC name is (4-bromophenyl)-dibutoxyphosphorylmethanol.

Molecular Properties

Compound Name(4-bromophenyl)-dibutoxyphosphorylmethanol
PubChem CID3707950
Molecular FormulaC15H24BrO4P
Molecular Weight379.23 g/mol
Exact Mass378.06
IUPAC Name(4-bromophenyl)-dibutoxyphosphorylmethanol
SMILESCCCCOP(=O)(OCCCC)C(O)c1ccc(Br)cc1
InChIInChI=1S/C15H24BrO4P/c1-3-5-11-19-21(18,20-12-6-4-2)15(17)13-7-9-14(16)10-8-13/h7-10,15,17H,3-6,11-12H2,1-2H3
InChIKeyGADVMYIWWOSWOR-UHFFFAOYSA-N
XLogP5.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.23
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-dibutoxyphosphorylmethanol?
The IUPAC name of (4-bromophenyl)-dibutoxyphosphorylmethanol (CID 3707950) is (4-bromophenyl)-dibutoxyphosphorylmethanol.
What is the SMILES notation for (4-bromophenyl)-dibutoxyphosphorylmethanol?
The canonical SMILES for (4-bromophenyl)-dibutoxyphosphorylmethanol is CCCCOP(=O)(OCCCC)C(O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-dibutoxyphosphorylmethanol?
The InChIKey is GADVMYIWWOSWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrO4P/c1-3-5-11-19-21(18,20-12-6-4-2)15(17)13-7-9-14(16)10-8-13/h7-10,15,17H,3-6,11-12H2,1-2H3.
What are the key properties of (4-bromophenyl)-dibutoxyphosphorylmethanol?
(4-bromophenyl)-dibutoxyphosphorylmethanol has a molecular weight of 379.23 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-dibutoxyphosphorylmethanol is sourced from PubChem (CID 3707950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).