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

C17H16BrO3P — CID 3468280

IUPAC(4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol
SMILESCCOP(=O)(C#Cc1ccccc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrO3P/c1-2-21-22(20,13-12-14-6-4-3-5-7-14)17(19)15-8-10-16(18)11-9-15/h3-11,17,19H,2H2,1H3
InChIKeyFDZBNGFRCJXPSR-UHFFFAOYSA-N
MW379.19 g/mol
LogP4.76
Rot. Bonds4

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

(4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol (PubChem CID 3468280) has the molecular formula C17H16BrO3P and a molecular weight of 379.19 g/mol. Its IUPAC name is (4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol.

Molecular Properties

Compound Name(4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol
PubChem CID3468280
Molecular FormulaC17H16BrO3P
Molecular Weight379.19 g/mol
Exact Mass378.00
IUPAC Name(4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol
SMILESCCOP(=O)(C#Cc1ccccc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrO3P/c1-2-21-22(20,13-12-14-6-4-3-5-7-14)17(19)15-8-10-16(18)11-9-15/h3-11,17,19H,2H2,1H3
InChIKeyFDZBNGFRCJXPSR-UHFFFAOYSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 54.76
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)-[ethoxy(2-phenylethynyl)phosphoryl]methanol?
The IUPAC name of (4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol (CID 3468280) is (4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol.
What is the SMILES notation for (4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol?
The canonical SMILES for (4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol is CCOP(=O)(C#Cc1ccccc1)C(O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol?
The InChIKey is FDZBNGFRCJXPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrO3P/c1-2-21-22(20,13-12-14-6-4-3-5-7-14)17(19)15-8-10-16(18)11-9-15/h3-11,17,19H,2H2,1H3.
What are the key properties of (4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol?
(4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol has a molecular weight of 379.19 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[ethoxy(2-phenylethynyl)phosphoryl]methanol is sourced from PubChem (CID 3468280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).