ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate

C21H24NO2P — CID 56600248

IUPACethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate
SMILESCCOC(=O)C1=P(c2ccccc2)(c2ccccc2)CCCN=C1C
InChIInChI=1S/C21H24NO2P/c1-3-24-21(23)20-17(2)22-15-10-16-25(20,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,3,10,15-16H2,1-2H3
InChIKeyCNUBPNXSKIINNN-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.26
Rot. Bonds4

About ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate

ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate (PubChem CID 56600248) has the molecular formula C21H24NO2P and a molecular weight of 353.40 g/mol. Its IUPAC name is ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate
PubChem CID56600248
Molecular FormulaC21H24NO2P
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Nameethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate
SMILESCCOC(=O)C1=P(c2ccccc2)(c2ccccc2)CCCN=C1C
InChIInChI=1S/C21H24NO2P/c1-3-24-21(23)20-17(2)22-15-10-16-25(20,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,3,10,15-16H2,1-2H3
InChIKeyCNUBPNXSKIINNN-UHFFFAOYSA-N
XLogP3.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate
CID 24971098
CID 158970570
CID 158970570
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
ethyl 2-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)acetate
CID 68526810
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate (CID 56600248) is ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate is CCOC(=O)C1=P(c2ccccc2)(c2ccccc2)CCCN=C1C.
What is the InChIKey of ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate?
The InChIKey is CNUBPNXSKIINNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO2P/c1-3-24-21(23)20-17(2)22-15-10-16-25(20,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,3,10,15-16H2,1-2H3.
What are the key properties of ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate?
ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate is sourced from PubChem (CID 56600248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).