ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate

C21H26NO6P — CID 10216471

IUPACethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate
SMILESCCOC(=O)CN1C(c2ccc(OC)cc2)CCOP1(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H26NO6P/c1-4-27-21(23)15-22-20(16-5-7-17(25-2)8-6-16)13-14-28-29(22,24)19-11-9-18(26-3)10-12-19/h5-12,20H,4,13-15H2,1-3H3
InChIKeyNRHNFWHTZQQOKV-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.55
Rot. Bonds7

About ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate

ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate (PubChem CID 10216471) has the molecular formula C21H26NO6P and a molecular weight of 419.41 g/mol. Its IUPAC name is ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate
PubChem CID10216471
Molecular FormulaC21H26NO6P
Molecular Weight419.41 g/mol
Exact Mass419.15
IUPAC Nameethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate
SMILESCCOC(=O)CN1C(c2ccc(OC)cc2)CCOP1(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H26NO6P/c1-4-27-21(23)15-22-20(16-5-7-17(25-2)8-6-16)13-14-28-29(22,24)19-11-9-18(26-3)10-12-19/h5-12,20H,4,13-15H2,1-3H3
InChIKeyNRHNFWHTZQQOKV-UHFFFAOYSA-N
XLogP3.55
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate?
The IUPAC name of ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate (CID 10216471) is ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate?
The canonical SMILES for ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate is CCOC(=O)CN1C(c2ccc(OC)cc2)CCOP1(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate?
The InChIKey is NRHNFWHTZQQOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO6P/c1-4-27-21(23)15-22-20(16-5-7-17(25-2)8-6-16)13-14-28-29(22,24)19-11-9-18(26-3)10-12-19/h5-12,20H,4,13-15H2,1-3H3.
What are the key properties of ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate?
ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate has a molecular weight of 419.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate is sourced from PubChem (CID 10216471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).