2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate

C28H27NO9 — CID 24832715

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)c2ccccc2Nc2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H19NO2.C6H8O7/c1-2-21(24)25-22(16-10-4-3-5-11-16)17-12-6-8-14-19(17)23-20-15-9-7-13-18(20)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-15,23H,2H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZJIMVRPRSDHMSX-UHFFFAOYSA-N
MW521.52 g/mol
LogP3.74
Rot. Bonds8

About 2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate

2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate (PubChem CID 24832715) has the molecular formula C28H27NO9 and a molecular weight of 521.52 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate
PubChem CID24832715
Molecular FormulaC28H27NO9
Molecular Weight521.52 g/mol
Exact Mass521.17
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)c2ccccc2Nc2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H19NO2.C6H8O7/c1-2-21(24)25-22(16-10-4-3-5-11-16)17-12-6-8-14-19(17)23-20-15-9-7-13-18(20)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-15,23H,2H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZJIMVRPRSDHMSX-UHFFFAOYSA-N
XLogP3.74
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate (CID 24832715) is 2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate is CCC(=O)OC1(c2ccccc2)c2ccccc2Nc2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate?
The InChIKey is ZJIMVRPRSDHMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2.C6H8O7/c1-2-21(24)25-22(16-10-4-3-5-11-16)17-12-6-8-14-19(17)23-20-15-9-7-13-18(20)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-15,23H,2H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate?
2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate has a molecular weight of 521.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;(9-phenyl-10H-acridin-9-yl) propanoate is sourced from PubChem (CID 24832715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).