ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate

C20H31F3N3O3P — CID 134881069

IUPACethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/OP(=Nc1ccccc1)(N(CC)CC)N(CC)CC)C(F)(F)F
InChIInChI=1S/C20H31F3N3O3P/c1-6-25(7-2)30(26(8-3)9-4,24-17-14-12-11-13-15-17)29-18(20(21,22)23)16-19(27)28-10-5/h11-16H,6-10H2,1-5H3/b18-16+
InChIKeyPZXCKLAGPCLOJA-FBMGVBCBSA-N
MW449.45 g/mol
LogP5.97
Rot. Bonds11

About ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate

ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate (PubChem CID 134881069) has the molecular formula C20H31F3N3O3P and a molecular weight of 449.45 g/mol. Its IUPAC name is ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate
PubChem CID134881069
Molecular FormulaC20H31F3N3O3P
Molecular Weight449.45 g/mol
Exact Mass449.21
IUPAC Nameethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/OP(=Nc1ccccc1)(N(CC)CC)N(CC)CC)C(F)(F)F
InChIInChI=1S/C20H31F3N3O3P/c1-6-25(7-2)30(26(8-3)9-4,24-17-14-12-11-13-15-17)29-18(20(21,22)23)16-19(27)28-10-5/h11-16H,6-10H2,1-5H3/b18-16+
InChIKeyPZXCKLAGPCLOJA-FBMGVBCBSA-N
XLogP5.97
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl 2-phenyliminoacetate
CID 7095267
ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate
CID 67544354
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate
CID 13110605
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate
CID 98115152
ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
CID 173228193
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
CID 169213573
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate (CID 134881069) is ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(/OP(=Nc1ccccc1)(N(CC)CC)N(CC)CC)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate?
The InChIKey is PZXCKLAGPCLOJA-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H31F3N3O3P/c1-6-25(7-2)30(26(8-3)9-4,24-17-14-12-11-13-15-17)29-18(20(21,22)23)16-19(27)28-10-5/h11-16H,6-10H2,1-5H3/b18-16+.
What are the key properties of ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate has a molecular weight of 449.45 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[bis(diethylamino)-phenylimino-λ5-phosphanyl]oxy-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 134881069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).