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

C18H23O3P — CID 174351367

IUPAC[cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCCOP(=O)(C(=O)c1c(C)cc(C)cc1C)C1=CCCC=C1
InChIInChI=1S/C18H23O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h7,9-12H,5-6,8H2,1-4H3
InChIKeyNGRPSBICRJYWHF-UHFFFAOYSA-N
MW318.35 g/mol
LogP5.30
Rot. Bonds5

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

[cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 174351367) has the molecular formula C18H23O3P and a molecular weight of 318.35 g/mol. Its IUPAC name is [cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone
PubChem CID174351367
Molecular FormulaC18H23O3P
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name[cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCCOP(=O)(C(=O)c1c(C)cc(C)cc1C)C1=CCCC=C1
InChIInChI=1S/C18H23O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h7,9-12H,5-6,8H2,1-4H3
InChIKeyNGRPSBICRJYWHF-UHFFFAOYSA-N
XLogP5.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.35
LogP ≤ 55.30
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(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone (CID 174351367) is [cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone is CCOP(=O)(C(=O)c1c(C)cc(C)cc1C)C1=CCCC=C1.
What is the InChIKey of [cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is NGRPSBICRJYWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h7,9-12H,5-6,8H2,1-4H3.
What are the key properties of [cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
[cyclohexa-1,5-dien-1-yl(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 318.35 g/mol, XLogP of 5.30, 5 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(ethoxy)phosphoryl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 174351367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).