ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate

C26H40NO3P — CID 143123959

IUPACethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate
SMILESCC.CC(C)OC(=O)CN(C)CCOc1ccc(-c2ccccc2P)cc1C(C)(C)C
InChIInChI=1S/C24H34NO3P.C2H6/c1-17(2)28-23(26)16-25(6)13-14-27-21-12-11-18(15-20(21)24(3,4)5)19-9-7-8-10-22(19)29;1-2/h7-12,15,17H,13-14,16,29H2,1-6H3;1-2H3
InChIKeyXICCIXQUPNAVML-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.44
Rot. Bonds8

About ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate

ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate (PubChem CID 143123959) has the molecular formula C26H40NO3P and a molecular weight of 445.58 g/mol. Its IUPAC name is ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate.

Molecular Properties

Compound Nameethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate
PubChem CID143123959
Molecular FormulaC26H40NO3P
Molecular Weight445.58 g/mol
Exact Mass445.27
IUPAC Nameethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate
SMILESCC.CC(C)OC(=O)CN(C)CCOc1ccc(-c2ccccc2P)cc1C(C)(C)C
InChIInChI=1S/C24H34NO3P.C2H6/c1-17(2)28-23(26)16-25(6)13-14-27-21-12-11-18(15-20(21)24(3,4)5)19-9-7-8-10-22(19)29;1-2/h7-12,15,17H,13-14,16,29H2,1-6H3;1-2H3
InChIKeyXICCIXQUPNAVML-UHFFFAOYSA-N
XLogP5.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate?
The IUPAC name of ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate (CID 143123959) is ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate.
What is the SMILES notation for ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate?
The canonical SMILES for ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate is CC.CC(C)OC(=O)CN(C)CCOc1ccc(-c2ccccc2P)cc1C(C)(C)C.
What is the InChIKey of ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate?
The InChIKey is XICCIXQUPNAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO3P.C2H6/c1-17(2)28-23(26)16-25(6)13-14-27-21-12-11-18(15-20(21)24(3,4)5)19-9-7-8-10-22(19)29;1-2/h7-12,15,17H,13-14,16,29H2,1-6H3;1-2H3.
What are the key properties of ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate?
ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate has a molecular weight of 445.58 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate is sourced from PubChem (CID 143123959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).