[cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone

C17H21O3P — CID 142389893

IUPAC[cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCOP(=O)(C(=O)c1c(C)cc(C)cc1C)C1=CCCC=C1
InChIInChI=1S/C17H21O3P/c1-12-10-13(2)16(14(3)11-12)17(18)21(19,20-4)15-8-6-5-7-9-15/h6,8-11H,5,7H2,1-4H3
InChIKeyVENPVGCWEBIHJX-UHFFFAOYSA-N
MW304.33 g/mol
LogP4.91
Rot. Bonds4

About [cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone

[cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 142389893) has the molecular formula C17H21O3P and a molecular weight of 304.33 g/mol. Its IUPAC name is [cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone
PubChem CID142389893
Molecular FormulaC17H21O3P
Molecular Weight304.33 g/mol
Exact Mass304.12
IUPAC Name[cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCOP(=O)(C(=O)c1c(C)cc(C)cc1C)C1=CCCC=C1
InChIInChI=1S/C17H21O3P/c1-12-10-13(2)16(14(3)11-12)17(18)21(19,20-4)15-8-6-5-7-9-15/h6,8-11H,5,7H2,1-4H3
InChIKeyVENPVGCWEBIHJX-UHFFFAOYSA-N
XLogP4.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone (CID 142389893) is [cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone is COP(=O)(C(=O)c1c(C)cc(C)cc1C)C1=CCCC=C1.
What is the InChIKey of [cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is VENPVGCWEBIHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O3P/c1-12-10-13(2)16(14(3)11-12)17(18)21(19,20-4)15-8-6-5-7-9-15/h6,8-11H,5,7H2,1-4H3.
What are the key properties of [cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
[cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 304.33 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexa-1,5-dien-1-yl(methoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 142389893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).