2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid

C22H19N3O6 — CID 132991852

IUPAC2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(O)c(CN(CC(=O)O)CC(=O)O)c2)O1
InChIInChI=1S/C22H19N3O6/c1-14-6-16(18(9-23)10-24)8-19(31-14)4-2-15-3-5-20(26)17(7-15)11-25(12-21(27)28)13-22(29)30/h2-8,26H,11-13H2,1H3,(H,27,28)(H,29,30)/b4-2+
InChIKeyXDEWSGKQSJIRBQ-DUXPYHPUSA-N
MW421.41 g/mol
LogP2.54
Rot. Bonds8

About 2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid

2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid (PubChem CID 132991852) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid
PubChem CID132991852
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(O)c(CN(CC(=O)O)CC(=O)O)c2)O1
InChIInChI=1S/C22H19N3O6/c1-14-6-16(18(9-23)10-24)8-19(31-14)4-2-15-3-5-20(26)17(7-15)11-25(12-21(27)28)13-22(29)30/h2-8,26H,11-13H2,1H3,(H,27,28)(H,29,30)/b4-2+
InChIKeyXDEWSGKQSJIRBQ-DUXPYHPUSA-N
XLogP2.54
TPSA154.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 86637633
2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 90194284
2-[2-[(E)-2-[2-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 87348175
2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 168873350
2-[2-[(E)-2-[4-[[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]diazenyl]phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 58933282
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 101491322
2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 91744793
2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 138500579
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol
CID 58130837
2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 19704517
2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 171441412

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid (CID 132991852) is 2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid is CC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(O)c(CN(CC(=O)O)CC(=O)O)c2)O1.
What is the InChIKey of 2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid?
The InChIKey is XDEWSGKQSJIRBQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-14-6-16(18(9-23)10-24)8-19(31-14)4-2-15-3-5-20(26)17(7-15)11-25(12-21(27)28)13-22(29)30/h2-8,26H,11-13H2,1H3,(H,27,28)(H,29,30)/b4-2+.
What are the key properties of 2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid?
2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid has a molecular weight of 421.41 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 132991852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).