2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate

C17H17O5P — CID 139181394

IUPAC2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate
SMILESCOP(=O)(OC)C1=C(c2ccccc2)c2ccccc2C1=O.O
InChIInChI=1S/C17H15O4P.H2O/c1-20-22(19,21-2)17-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)16(17)18;/h3-11H,1-2H3;1H2
InChIKeyXNXDPFLHJGYVQP-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.30
Rot. Bonds4

About 2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate

2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate (PubChem CID 139181394) has the molecular formula C17H17O5P and a molecular weight of 332.29 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate
PubChem CID139181394
Molecular FormulaC17H17O5P
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Name2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate
SMILESCOP(=O)(OC)C1=C(c2ccccc2)c2ccccc2C1=O.O
InChIInChI=1S/C17H15O4P.H2O/c1-20-22(19,21-2)17-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)16(17)18;/h3-11H,1-2H3;1H2
InChIKeyXNXDPFLHJGYVQP-UHFFFAOYSA-N
XLogP3.30
TPSA84.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate?
The IUPAC name of 2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate (CID 139181394) is 2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate.
What is the SMILES notation for 2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate?
The canonical SMILES for 2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate is COP(=O)(OC)C1=C(c2ccccc2)c2ccccc2C1=O.O.
What is the InChIKey of 2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate?
The InChIKey is XNXDPFLHJGYVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15O4P.H2O/c1-20-22(19,21-2)17-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)16(17)18;/h3-11H,1-2H3;1H2.
What are the key properties of 2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate?
2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate has a molecular weight of 332.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-3-phenylinden-1-one;hydrate is sourced from PubChem (CID 139181394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).