(4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol

C16H14BrO3P — CID 3785204

IUPAC(4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol
SMILESCOP(=O)(C#Cc1ccccc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrO3P/c1-20-21(19,12-11-13-5-3-2-4-6-13)16(18)14-7-9-15(17)10-8-14/h2-10,16,18H,1H3
InChIKeyKZALOBXNUSOFOH-UHFFFAOYSA-N
MW365.16 g/mol
LogP4.37
Rot. Bonds3

About (4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol

(4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol (PubChem CID 3785204) has the molecular formula C16H14BrO3P and a molecular weight of 365.16 g/mol. Its IUPAC name is (4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol.

Molecular Properties

Compound Name(4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol
PubChem CID3785204
Molecular FormulaC16H14BrO3P
Molecular Weight365.16 g/mol
Exact Mass363.99
IUPAC Name(4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol
SMILESCOP(=O)(C#Cc1ccccc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrO3P/c1-20-21(19,12-11-13-5-3-2-4-6-13)16(18)14-7-9-15(17)10-8-14/h2-10,16,18H,1H3
InChIKeyKZALOBXNUSOFOH-UHFFFAOYSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.16
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol?
The IUPAC name of (4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol (CID 3785204) is (4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol.
What is the SMILES notation for (4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol?
The canonical SMILES for (4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol is COP(=O)(C#Cc1ccccc1)C(O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol?
The InChIKey is KZALOBXNUSOFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrO3P/c1-20-21(19,12-11-13-5-3-2-4-6-13)16(18)14-7-9-15(17)10-8-14/h2-10,16,18H,1H3.
What are the key properties of (4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol?
(4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol has a molecular weight of 365.16 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[methoxy(2-phenylethynyl)phosphoryl]methanol is sourced from PubChem (CID 3785204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).