(2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid

C34H23NO9 — CID 172641384

IUPAC(2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid
SMILESCC(=O)ON1C(=O)CCC1=O.O=C(O)c1ccccc1-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc12
InChIInChI=1S/C28H16O5.C6H7NO4/c29-17-7-11-19-15(13-17)5-9-23-25(21-3-1-2-4-22(21)28(31)32)24-10-6-16-14-18(30)8-12-20(16)27(24)33-26(19)23;1-4(8)11-7-5(9)2-3-6(7)10/h1-14,29H,(H,31,32);2-3H2,1H3
InChIKeyRBJMXAONIBCNTH-UHFFFAOYSA-N
MW589.56 g/mol
LogP5.94
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid

(2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid (PubChem CID 172641384) has the molecular formula C34H23NO9 and a molecular weight of 589.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid
PubChem CID172641384
Molecular FormulaC34H23NO9
Molecular Weight589.56 g/mol
Exact Mass589.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid
SMILESCC(=O)ON1C(=O)CCC1=O.O=C(O)c1ccccc1-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc12
InChIInChI=1S/C28H16O5.C6H7NO4/c29-17-7-11-19-15(13-17)5-9-23-25(21-3-1-2-4-22(21)28(31)32)24-10-6-16-14-18(30)8-12-20(16)27(24)33-26(19)23;1-4(8)11-7-5(9)2-3-6(7)10/h1-14,29H,(H,31,32);2-3H2,1H3
InChIKeyRBJMXAONIBCNTH-UHFFFAOYSA-N
XLogP5.94
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.56
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid (CID 172641384) is (2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid is CC(=O)ON1C(=O)CCC1=O.O=C(O)c1ccccc1-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid?
The InChIKey is RBJMXAONIBCNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16O5.C6H7NO4/c29-17-7-11-19-15(13-17)5-9-23-25(21-3-1-2-4-22(21)28(31)32)24-10-6-16-14-18(30)8-12-20(16)27(24)33-26(19)23;1-4(8)11-7-5(9)2-3-6(7)10/h1-14,29H,(H,31,32);2-3H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid?
(2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid has a molecular weight of 589.56 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid is sourced from PubChem (CID 172641384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).