3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid

C16H15NO4 — CID 136854539

IUPAC3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(/N=C/c2ccccc2O)c(O)c1
InChIInChI=1S/C16H15NO4/c18-14-4-2-1-3-12(14)10-17-13-7-5-11(9-15(13)19)6-8-16(20)21/h1-5,7,9-10,18-19H,6,8H2,(H,20,21)/b17-10+
InChIKeyPIDHNHGCELZVLG-LICLKQGHSA-N
MW285.30 g/mol
LogP2.87
Rot. Bonds5

About 3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid

3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid (PubChem CID 136854539) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid
PubChem CID136854539
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(/N=C/c2ccccc2O)c(O)c1
InChIInChI=1S/C16H15NO4/c18-14-4-2-1-3-12(14)10-17-13-7-5-11(9-15(13)19)6-8-16(20)21/h1-5,7,9-10,18-19H,6,8H2,(H,20,21)/b17-10+
InChIKeyPIDHNHGCELZVLG-LICLKQGHSA-N
XLogP2.87
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate
CID 136655429
[3,4-bis[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 135968952
copper 2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 135534570
2-[[4-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]phenol
CID 135440137
2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;vanadium;hydrate
CID 171376264
3-(3-benzamido-4-hydroxyphenyl)propanoic acid
CID 58017754
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
2-[(4-iodo-2-methylphenyl)iminomethyl]phenol
CID 630747
cobalt(2+);2-[[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(3-methylbutyl)phenol;diacetate
CID 159772356
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
lanthanum;3-phenylpropanoic acid
CID 174887955
2-[[4-(hydroxymethyl)phenyl]iminomethyl]phenol
CID 139083924

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid (CID 136854539) is 3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid is O=C(O)CCc1ccc(/N=C/c2ccccc2O)c(O)c1.
What is the InChIKey of 3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid?
The InChIKey is PIDHNHGCELZVLG-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15NO4/c18-14-4-2-1-3-12(14)10-17-13-7-5-11(9-15(13)19)6-8-16(20)21/h1-5,7,9-10,18-19H,6,8H2,(H,20,21)/b17-10+.
What are the key properties of 3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid?
3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid is sourced from PubChem (CID 136854539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).