4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid

C21H15NO5 — CID 129142531

IUPAC4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1
InChIInChI=1S/C21H15NO5/c23-18-11-12-27-19(20(18)24)13-22-17-9-5-15(6-10-17)2-1-14-3-7-16(8-4-14)21(25)26/h3-12,22,24H,13H2,(H,25,26)
InChIKeyFKJKMZAIMJWZON-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.06
Rot. Bonds4

About 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid

4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid (PubChem CID 129142531) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid
PubChem CID129142531
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1
InChIInChI=1S/C21H15NO5/c23-18-11-12-27-19(20(18)24)13-22-17-9-5-15(6-10-17)2-1-14-3-7-16(8-4-14)21(25)26/h3-12,22,24H,13H2,(H,25,26)
InChIKeyFKJKMZAIMJWZON-UHFFFAOYSA-N
XLogP3.06
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
CID 146552729
methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate
CID 145309968
4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile
CID 129142530
2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one
CID 146552731
2-[(4-iodoanilino)methyl]furan-3-carboxylic acid
CID 103236756
sodium 4-(hydroxymethylamino)benzoic acid
CID 54612470
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 81178228
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512
3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid
CID 103235612
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid (CID 129142531) is 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid?
The InChIKey is FKJKMZAIMJWZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c23-18-11-12-27-19(20(18)24)13-22-17-9-5-15(6-10-17)2-1-14-3-7-16(8-4-14)21(25)26/h3-12,22,24H,13H2,(H,25,26).
What are the key properties of 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid?
4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid has a molecular weight of 361.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 129142531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).