2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate

C29H33NO12-4 — CID 20976129

IUPAC2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCN(CC)CCOCCc1cccc2c1OC(CC(=O)[O-])(c1ccccc1)O2.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C23H29NO5.C6H8O7/c1-3-24(4-2)14-16-27-15-13-18-9-8-12-20-22(18)29-23(28-20,17-21(25)26)19-10-6-5-7-11-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12H,3-4,13-17H2,1-2H3,(H,25,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-4
InChIKeyFJWDYHYOXMHMLT-UHFFFAOYSA-J
MW587.58 g/mol
LogP-2.90
Rot. Bonds16

About 2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate

2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 20976129) has the molecular formula C29H33NO12-4 and a molecular weight of 587.58 g/mol. Its IUPAC name is 2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID20976129
Molecular FormulaC29H33NO12-4
Molecular Weight587.58 g/mol
Exact Mass587.20
IUPAC Name2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCN(CC)CCOCCc1cccc2c1OC(CC(=O)[O-])(c1ccccc1)O2.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C23H29NO5.C6H8O7/c1-3-24(4-2)14-16-27-15-13-18-9-8-12-20-22(18)29-23(28-20,17-21(25)26)19-10-6-5-7-11-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12H,3-4,13-17H2,1-2H3,(H,25,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-4
InChIKeyFJWDYHYOXMHMLT-UHFFFAOYSA-J
XLogP-2.90
TPSA211.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 5-2.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of 2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate (CID 20976129) is 2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate is CCN(CC)CCOCCc1cccc2c1OC(CC(=O)[O-])(c1ccccc1)O2.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is FJWDYHYOXMHMLT-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H29NO5.C6H8O7/c1-3-24(4-2)14-16-27-15-13-18-9-8-12-20-22(18)29-23(28-20,17-21(25)26)19-10-6-5-7-11-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12H,3-4,13-17H2,1-2H3,(H,25,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-4.
What are the key properties of 2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate?
2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 587.58 g/mol, XLogP of -2.90, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(diethylamino)ethoxy]ethyl]-2-phenyl-1,3-benzodioxol-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 20976129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).