[1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid

C17H17O5P — CID 66796244

IUPAC[1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid
SMILESCc1cccc(C(=O)C(C(=O)c2cccc(C)c2)P(=O)(O)O)c1
InChIInChI=1S/C17H17O5P/c1-11-5-3-7-13(9-11)15(18)17(23(20,21)22)16(19)14-8-4-6-12(2)10-14/h3-10,17H,1-2H3,(H2,20,21,22)
InChIKeyNKMUYMSXDQWIKT-UHFFFAOYSA-N
MW332.29 g/mol
LogP2.92
Rot. Bonds5

About [1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid

[1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid (PubChem CID 66796244) has the molecular formula C17H17O5P and a molecular weight of 332.29 g/mol. Its IUPAC name is [1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid
PubChem CID66796244
Molecular FormulaC17H17O5P
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Name[1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid
SMILESCc1cccc(C(=O)C(C(=O)c2cccc(C)c2)P(=O)(O)O)c1
InChIInChI=1S/C17H17O5P/c1-11-5-3-7-13(9-11)15(18)17(23(20,21)22)16(19)14-8-4-6-12(2)10-14/h3-10,17H,1-2H3,(H2,20,21,22)
InChIKeyNKMUYMSXDQWIKT-UHFFFAOYSA-N
XLogP2.92
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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1,2-bis(3-methylphenyl)propan-1-one
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1-(3-methylphenyl)-2-phenylpropan-1-one
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2-(methylamino)-1-(3-methylphenyl)propan-1-one;hydrochloride
CID 71750436
3-methylbenzoic acid
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(3-methylbenzoyl)azanium
CID 153183849
2-cyclopropyl-2-hydroxy-1-(3-methylphenyl)ethanone
CID 103455848
[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate
CID 174596845
3-methylbenzenecarboselenoic Se-acid
CID 166513879
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid?
The IUPAC name of [1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid (CID 66796244) is [1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid.
What is the SMILES notation for [1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid?
The canonical SMILES for [1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid is Cc1cccc(C(=O)C(C(=O)c2cccc(C)c2)P(=O)(O)O)c1.
What is the InChIKey of [1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid?
The InChIKey is NKMUYMSXDQWIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17O5P/c1-11-5-3-7-13(9-11)15(18)17(23(20,21)22)16(19)14-8-4-6-12(2)10-14/h3-10,17H,1-2H3,(H2,20,21,22).
What are the key properties of [1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid?
[1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid has a molecular weight of 332.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid is sourced from PubChem (CID 66796244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).