ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate

C22H27N2O3P — CID 134471199

IUPACethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate
SMILESC=C(C(C)CC(=O)OCC)P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C22H27N2O3P/c1-4-27-22(25)17-18(2)19(3)28(26)23(20-11-7-5-8-12-20)15-16-24(28)21-13-9-6-10-14-21/h5-14,18H,3-4,15-17H2,1-2H3
InChIKeyJQIZITCCVQOIOL-UHFFFAOYSA-N
MW398.44 g/mol
LogP5.31
Rot. Bonds7

About ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate

ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate (PubChem CID 134471199) has the molecular formula C22H27N2O3P and a molecular weight of 398.44 g/mol. Its IUPAC name is ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate
PubChem CID134471199
Molecular FormulaC22H27N2O3P
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Nameethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate
SMILESC=C(C(C)CC(=O)OCC)P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C22H27N2O3P/c1-4-27-22(25)17-18(2)19(3)28(26)23(20-11-7-5-8-12-20)15-16-24(28)21-13-9-6-10-14-21/h5-14,18H,3-4,15-17H2,1-2H3
InChIKeyJQIZITCCVQOIOL-UHFFFAOYSA-N
XLogP5.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.31
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 (E)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-2-enoate
CID 134471325
ethyl 1-[1-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)ethyl]cyclopropane-1-carboxylate
CID 134471331
ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate
CID 134475546
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)-4-phenylbutan-2-one
CID 134262757
ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate
CID 134475134
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
CID 23228193
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate?
The IUPAC name of ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate (CID 134471199) is ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate.
What is the SMILES notation for ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate?
The canonical SMILES for ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate is C=C(C(C)CC(=O)OCC)P1(=O)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate?
The InChIKey is JQIZITCCVQOIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O3P/c1-4-27-22(25)17-18(2)19(3)28(26)23(20-11-7-5-8-12-20)15-16-24(28)21-13-9-6-10-14-21/h5-14,18H,3-4,15-17H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate?
ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate has a molecular weight of 398.44 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate is sourced from PubChem (CID 134471199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).