3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid

C21H18N2O5 — CID 1385360

IUPAC3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H18N2O5/c24-19-15-6-1-2-7-16(15)20(25)18(23-8-10-28-11-9-23)17(19)22-14-5-3-4-13(12-14)21(26)27/h1-7,12,22H,8-11H2,(H,26,27)
InChIKeyRKRRTHBMNDJIQQ-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.42
Rot. Bonds4

About 3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid

3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid (PubChem CID 1385360) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid
PubChem CID1385360
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H18N2O5/c24-19-15-6-1-2-7-16(15)20(25)18(23-8-10-28-11-9-23)17(19)22-14-5-3-4-13(12-14)21(26)27/h1-7,12,22H,8-11H2,(H,26,27)
InChIKeyRKRRTHBMNDJIQQ-UHFFFAOYSA-N
XLogP2.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid (CID 1385360) is 3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid is O=C(O)c1cccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid?
The InChIKey is RKRRTHBMNDJIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-19-15-6-1-2-7-16(15)20(25)18(23-8-10-28-11-9-23)17(19)22-14-5-3-4-13(12-14)21(26)27/h1-7,12,22H,8-11H2,(H,26,27).
What are the key properties of 3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid?
3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid has a molecular weight of 378.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid is sourced from PubChem (CID 1385360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).