2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione

C15H20NO5P — CID 5272057

IUPAC2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione
SMILESCCCCP(=O)(OCC)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H20NO5P/c1-3-5-10-22(19,20-4-2)21-11-16-14(17)12-8-6-7-9-13(12)15(16)18/h6-9H,3-5,10-11H2,1-2H3
InChIKeyJMQOJQMTPIKLQW-UHFFFAOYSA-N
MW325.30 g/mol
LogP3.29
Rot. Bonds8

About 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione

2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione (PubChem CID 5272057) has the molecular formula C15H20NO5P and a molecular weight of 325.30 g/mol. Its IUPAC name is 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione
PubChem CID5272057
Molecular FormulaC15H20NO5P
Molecular Weight325.30 g/mol
Exact Mass325.11
IUPAC Name2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione
SMILESCCCCP(=O)(OCC)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H20NO5P/c1-3-5-10-22(19,20-4-2)21-11-16-14(17)12-8-6-7-9-13(12)15(16)18/h6-9H,3-5,10-11H2,1-2H3
InChIKeyJMQOJQMTPIKLQW-UHFFFAOYSA-N
XLogP3.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione?
The IUPAC name of 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione (CID 5272057) is 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione is CCCCP(=O)(OCC)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione?
The InChIKey is JMQOJQMTPIKLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO5P/c1-3-5-10-22(19,20-4-2)21-11-16-14(17)12-8-6-7-9-13(12)15(16)18/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione?
2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione has a molecular weight of 325.30 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(ethoxy)phosphoryl]oxymethyl]isoindole-1,3-dione is sourced from PubChem (CID 5272057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).