2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid

C17H13NO6 — CID 23245656

IUPAC2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C=C2\C(=O)c3ccccc3OC2O)cc1O
InChIInChI=1S/C17H13NO6/c19-13-7-9(5-6-10(13)16(21)22)18-8-12-15(20)11-3-1-2-4-14(11)24-17(12)23/h1-8,17-19,23H,(H,21,22)/b12-8+
InChIKeyVNIIWSZMMVFLNF-XYOKQWHBSA-N
MW327.29 g/mol
LogP1.98
Rot. Bonds3

About 2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid

2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid (PubChem CID 23245656) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid
PubChem CID23245656
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C=C2\C(=O)c3ccccc3OC2O)cc1O
InChIInChI=1S/C17H13NO6/c19-13-7-9(5-6-10(13)16(21)22)18-8-12-15(20)11-3-1-2-4-14(11)24-17(12)23/h1-8,17-19,23H,(H,21,22)/b12-8+
InChIKeyVNIIWSZMMVFLNF-XYOKQWHBSA-N
XLogP1.98
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid (CID 23245656) is 2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid is O=C(O)c1ccc(N/C=C2\C(=O)c3ccccc3OC2O)cc1O.
What is the InChIKey of 2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid?
The InChIKey is VNIIWSZMMVFLNF-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H13NO6/c19-13-7-9(5-6-10(13)16(21)22)18-8-12-15(20)11-3-1-2-4-14(11)24-17(12)23/h1-8,17-19,23H,(H,21,22)/b12-8+.
What are the key properties of 2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid?
2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid has a molecular weight of 327.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[(Z)-(2-hydroxy-4-oxochromen-3-ylidene)methyl]amino]benzoic acid is sourced from PubChem (CID 23245656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).