[3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid

C16H15O4P — CID 66796627

IUPAC[3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid
SMILESCc1ccc(C(=O)C(=Cc2ccccc2)P(=O)(O)O)cc1
InChIInChI=1S/C16H15O4P/c1-12-7-9-14(10-8-12)16(17)15(21(18,19)20)11-13-5-3-2-4-6-13/h2-11H,1H3,(H2,18,19,20)
InChIKeyFAFCFPDXBFGWFP-UHFFFAOYSA-N
MW302.27 g/mol
LogP3.40
Rot. Bonds4

About [3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid

[3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid (PubChem CID 66796627) has the molecular formula C16H15O4P and a molecular weight of 302.27 g/mol. Its IUPAC name is [3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid
PubChem CID66796627
Molecular FormulaC16H15O4P
Molecular Weight302.27 g/mol
Exact Mass302.07
IUPAC Name[3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid
SMILESCc1ccc(C(=O)C(=Cc2ccccc2)P(=O)(O)O)cc1
InChIInChI=1S/C16H15O4P/c1-12-7-9-14(10-8-12)16(17)15(21(18,19)20)11-13-5-3-2-4-6-13/h2-11H,1H3,(H2,18,19,20)
InChIKeyFAFCFPDXBFGWFP-UHFFFAOYSA-N
XLogP3.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid
CID 66797354
(Z)-3-phenyl-2-phosphonoprop-2-enoic acid
CID 67323019
(Z)-2-[ethoxy(phenyl)phosphoryl]-1,3-diphenylprop-2-en-1-one
CID 5475891
[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132576918
2-benzylidene-1-(4-methylphenyl)heptan-1-one
CID 156784822
(2E,4E)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 1236722
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(2E,4Z)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 51661966
1-[(Z)-1-bromo-2-phenylethenyl]-4-methylbenzene
CID 15417413
1-[(Z)-1-chloro-2-phenylethenyl]-4-methylbenzene
CID 15417412
(Z)-2-fluoro-1,3-bis(4-methylphenyl)prop-2-en-1-one
CID 102132917
(E)-2-(4-methylphenyl)-3-phenylprop-2-en-1-ol
CID 71219212

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid?
The IUPAC name of [3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid (CID 66796627) is [3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid.
What is the SMILES notation for [3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid?
The canonical SMILES for [3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid is Cc1ccc(C(=O)C(=Cc2ccccc2)P(=O)(O)O)cc1.
What is the InChIKey of [3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid?
The InChIKey is FAFCFPDXBFGWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15O4P/c1-12-7-9-14(10-8-12)16(17)15(21(18,19)20)11-13-5-3-2-4-6-13/h2-11H,1H3,(H2,18,19,20).
What are the key properties of [3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid?
[3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid has a molecular weight of 302.27 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid is sourced from PubChem (CID 66796627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).