2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide

C21H20NOP — CID 67840165

IUPAC2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide
SMILESCNC(=O)C=C1C=CC=CC1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20NOP/c1-22-21(23)16-17-10-8-9-15-20(17)24(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-16,20H,1H3,(H,22,23)
InChIKeyCPEZCJAKAIJRFC-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.29
Rot. Bonds4

About 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide

2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide (PubChem CID 67840165) has the molecular formula C21H20NOP and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide.

Molecular Properties

Compound Name2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide
PubChem CID67840165
Molecular FormulaC21H20NOP
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide
SMILESCNC(=O)C=C1C=CC=CC1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20NOP/c1-22-21(23)16-17-10-8-9-15-20(17)24(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-16,20H,1H3,(H,22,23)
InChIKeyCPEZCJAKAIJRFC-UHFFFAOYSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide?
The IUPAC name of 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide (CID 67840165) is 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide.
What is the SMILES notation for 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide?
The canonical SMILES for 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide is CNC(=O)C=C1C=CC=CC1P(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide?
The InChIKey is CPEZCJAKAIJRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NOP/c1-22-21(23)16-17-10-8-9-15-20(17)24(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-16,20H,1H3,(H,22,23).
What are the key properties of 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide?
2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide has a molecular weight of 333.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide is sourced from PubChem (CID 67840165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).