4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate

C22H25O7P — CID 58489280

IUPAC4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate
SMILESCCCOC(=O)C(CC(=O)OCCO)CP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C22H25O7P/c1-2-12-28-22(25)16(14-21(24)27-13-11-23)15-30(26)20-10-6-4-8-18(20)17-7-3-5-9-19(17)29-30/h3-10,16,23H,2,11-15H2,1H3
InChIKeyMWTDSJSVZJOEDL-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.14
Rot. Bonds9

About 4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate

4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate (PubChem CID 58489280) has the molecular formula C22H25O7P and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate.

Molecular Properties

Compound Name4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate
PubChem CID58489280
Molecular FormulaC22H25O7P
Molecular Weight432.41 g/mol
Exact Mass432.13
IUPAC Name4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate
SMILESCCCOC(=O)C(CC(=O)OCCO)CP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C22H25O7P/c1-2-12-28-22(25)16(14-21(24)27-13-11-23)15-30(26)20-10-6-4-8-18(20)17-7-3-5-9-19(17)29-30/h3-10,16,23H,2,11-15H2,1H3
InChIKeyMWTDSJSVZJOEDL-UHFFFAOYSA-N
XLogP3.14
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate?
The IUPAC name of 4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate (CID 58489280) is 4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate.
What is the SMILES notation for 4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate?
The canonical SMILES for 4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate is CCCOC(=O)C(CC(=O)OCCO)CP1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate?
The InChIKey is MWTDSJSVZJOEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25O7P/c1-2-12-28-22(25)16(14-21(24)27-13-11-23)15-30(26)20-10-6-4-8-18(20)17-7-3-5-9-19(17)29-30/h3-10,16,23H,2,11-15H2,1H3.
What are the key properties of 4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate?
4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate has a molecular weight of 432.41 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate is sourced from PubChem (CID 58489280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).