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

C17H15O6P — CID 6454648

IUPAC2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
SMILESO=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C17H15O6P/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/h1-8,11H,9-10H2,(H,18,19)(H,20,21)
InChIKeyXZAXQWXHBDKYJI-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.82
Rot. Bonds5

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

2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid (PubChem CID 6454648) has the molecular formula C17H15O6P and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
PubChem CID6454648
Molecular FormulaC17H15O6P
Molecular Weight346.27 g/mol
Exact Mass346.06
IUPAC Name2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
SMILESO=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C17H15O6P/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/h1-8,11H,9-10H2,(H,18,19)(H,20,21)
InChIKeyXZAXQWXHBDKYJI-UHFFFAOYSA-N
XLogP2.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid
CID 86312699
4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane
CID 142563895
6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione
CID 142563894
bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
CID 161417964
3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propane-1,2-diol
CID 20662894
CID 157451486
CID 157451486
1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
CID 155313188
4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 126692418
6-[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 122684857
1-[4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]butan-2-ol
CID 23594103
N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine
CID 164746026
6-prop-2-ynylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 174185485

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
The IUPAC name of 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid (CID 6454648) is 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid.
What is the SMILES notation for 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
The canonical SMILES for 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid is O=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
The InChIKey is XZAXQWXHBDKYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15O6P/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/h1-8,11H,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid has a molecular weight of 346.27 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid is sourced from PubChem (CID 6454648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).