4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid

C17H18N2O5 — CID 170906915

IUPAC4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid
SMILESO=C(O)C1=CC(=C/C=N/C(Cc2ccc(O)cc2)C(=O)O)CCN1
InChIInChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)9-14(16(21)22)18-7-5-12-6-8-19-15(10-12)17(23)24/h1-5,7,10,14,19-20H,6,8-9H2,(H,21,22)(H,23,24)/b12-5?,18-7+
InChIKeySQMVCBZAUCFQPR-CSQZTFDCSA-N
MW330.34 g/mol
LogP1.35
Rot. Bonds6

About 4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid

4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid (PubChem CID 170906915) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid
PubChem CID170906915
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid
SMILESO=C(O)C1=CC(=C/C=N/C(Cc2ccc(O)cc2)C(=O)O)CCN1
InChIInChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)9-14(16(21)22)18-7-5-12-6-8-19-15(10-12)17(23)24/h1-5,7,10,14,19-20H,6,8-9H2,(H,21,22)(H,23,24)/b12-5?,18-7+
InChIKeySQMVCBZAUCFQPR-CSQZTFDCSA-N
XLogP1.35
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid
CID 54458262
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
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CID 146628240
(2S)-2-diazenyl-3-(4-hydroxyphenyl)propanoic acid
CID 23386502
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
CID 135652009
(2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
CID 135937433
(2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
CID 7694259
(2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid
CID 136704203
2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59819289
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate
CID 173239039
(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid
CID 25141583

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid?
The IUPAC name of 4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid (CID 170906915) is 4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid?
The canonical SMILES for 4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid is O=C(O)C1=CC(=C/C=N/C(Cc2ccc(O)cc2)C(=O)O)CCN1.
What is the InChIKey of 4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid?
The InChIKey is SQMVCBZAUCFQPR-CSQZTFDCSA-N. The full InChI is InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)9-14(16(21)22)18-7-5-12-6-8-19-15(10-12)17(23)24/h1-5,7,10,14,19-20H,6,8-9H2,(H,21,22)(H,23,24)/b12-5?,18-7+.
What are the key properties of 4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid?
4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-6-carboxylic acid is sourced from PubChem (CID 170906915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).