ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid

C19H21O8P — CID 170852269

IUPACethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
SMILESO=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O.OCCO
InChIInChI=1S/C17H15O6P.C2H6O2/c18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24;3-1-2-4/h1-8,11H,9-10H2,(H,18,19)(H,20,21);3-4H,1-2H2
InChIKeyQURXDVNTYDTXIE-UHFFFAOYSA-N
MW408.34 g/mol
LogP1.80
Rot. Bonds6

About ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid

ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid (PubChem CID 170852269) has the molecular formula C19H21O8P and a molecular weight of 408.34 g/mol. Its IUPAC name is ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid.

Molecular Properties

Compound Nameethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
PubChem CID170852269
Molecular FormulaC19H21O8P
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Nameethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
SMILESO=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O.OCCO
InChIInChI=1S/C17H15O6P.C2H6O2/c18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24;3-1-2-4/h1-8,11H,9-10H2,(H,18,19)(H,20,21);3-4H,1-2H2
InChIKeyQURXDVNTYDTXIE-UHFFFAOYSA-N
XLogP1.80
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
The IUPAC name of ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid (CID 170852269) is ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid.
What is the SMILES notation for ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
The canonical SMILES for ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid is O=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
The InChIKey is QURXDVNTYDTXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15O6P.C2H6O2/c18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24;3-1-2-4/h1-8,11H,9-10H2,(H,18,19)(H,20,21);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid has a molecular weight of 408.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid is sourced from PubChem (CID 170852269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).