(Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate

C23H30NO10-3 — CID 20840885

IUPAC(Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate
SMILESC/C=C(\Oc1ccccc1OCCN(CC)CC)C(C)=O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C17H25NO3.C6H8O7/c1-5-15(14(4)19)21-17-11-9-8-10-16(17)20-13-12-18(6-2)7-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,8-11H,6-7,12-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b15-5-;
InChIKeyAJLUDXKSGVACKS-PZTRBQFESA-K
MW480.49 g/mol
LogP-1.97
Rot. Bonds14

About (Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate

(Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 20840885) has the molecular formula C23H30NO10-3 and a molecular weight of 480.49 g/mol. Its IUPAC name is (Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name(Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID20840885
Molecular FormulaC23H30NO10-3
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name(Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate
SMILESC/C=C(\Oc1ccccc1OCCN(CC)CC)C(C)=O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C17H25NO3.C6H8O7/c1-5-15(14(4)19)21-17-11-9-8-10-16(17)20-13-12-18(6-2)7-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,8-11H,6-7,12-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b15-5-;
InChIKeyAJLUDXKSGVACKS-PZTRBQFESA-K
XLogP-1.97
TPSA179.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of (Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate (CID 20840885) is (Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for (Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for (Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate is C/C=C(\Oc1ccccc1OCCN(CC)CC)C(C)=O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is AJLUDXKSGVACKS-PZTRBQFESA-K. The full InChI is InChI=1S/C17H25NO3.C6H8O7/c1-5-15(14(4)19)21-17-11-9-8-10-16(17)20-13-12-18(6-2)7-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,8-11H,6-7,12-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b15-5-;.
What are the key properties of (Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate?
(Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 480.49 g/mol, XLogP of -1.97, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 20840885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).