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

C21H25N2O3P — CID 134471362

IUPACethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate
SMILESC=C(CCC(=O)OCC)P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C21H25N2O3P/c1-3-26-21(24)15-14-18(2)27(25)22(19-10-6-4-7-11-19)16-17-23(27)20-12-8-5-9-13-20/h4-13H,2-3,14-17H2,1H3
InChIKeyZMTLAXMZKRLKCQ-UHFFFAOYSA-N
MW384.42 g/mol
LogP5.06
Rot. Bonds7

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

ethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate (PubChem CID 134471362) has the molecular formula C21H25N2O3P and a molecular weight of 384.42 g/mol. Its IUPAC name is ethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate
PubChem CID134471362
Molecular FormulaC21H25N2O3P
Molecular Weight384.42 g/mol
Exact Mass384.16
IUPAC Nameethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate
SMILESC=C(CCC(=O)OCC)P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C21H25N2O3P/c1-3-26-21(24)15-14-18(2)27(25)22(19-10-6-4-7-11-19)16-17-23(27)20-12-8-5-9-13-20/h4-13H,2-3,14-17H2,1H3
InChIKeyZMTLAXMZKRLKCQ-UHFFFAOYSA-N
XLogP5.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.42
LogP ≤ 55.06
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 ethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate?
The IUPAC name of ethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate (CID 134471362) is ethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate.
What is the SMILES notation for ethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate?
The canonical SMILES for ethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate is C=C(CCC(=O)OCC)P1(=O)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of ethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate?
The InChIKey is ZMTLAXMZKRLKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O3P/c1-3-26-21(24)15-14-18(2)27(25)22(19-10-6-4-7-11-19)16-17-23(27)20-12-8-5-9-13-20/h4-13H,2-3,14-17H2,1H3.
What are the key properties of ethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate?
ethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate has a molecular weight of 384.42 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate is sourced from PubChem (CID 134471362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).