2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid

C21H16N2O6 — CID 108794172

IUPAC2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)/C=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C21H16N2O6/c24-18(10-7-14-12-29-17-4-2-1-3-16(17)20(14)27)23-15-8-5-13(6-9-15)21(28)22-11-19(25)26/h1-10,12H,11H2,(H,22,28)(H,23,24)(H,25,26)/b10-7+
InChIKeyVSHNSKJADRFDDF-JXMROGBWSA-N
MW392.37 g/mol
LogP2.26
Rot. Bonds6

About 2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid

2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid (PubChem CID 108794172) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
PubChem CID108794172
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)/C=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C21H16N2O6/c24-18(10-7-14-12-29-17-4-2-1-3-16(17)20(14)27)23-15-8-5-13(6-9-15)21(28)22-11-19(25)26/h1-10,12H,11H2,(H,22,28)(H,23,24)(H,25,26)/b10-7+
InChIKeyVSHNSKJADRFDDF-JXMROGBWSA-N
XLogP2.26
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-oxochromen-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108794040
(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794158
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
(E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108727461
3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108745448
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864
(E)-N-(2-fluorophenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805868
(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108747949
(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108745072
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108742529
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid (CID 108794172) is 2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(NC(=O)/C=C/c2coc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid?
The InChIKey is VSHNSKJADRFDDF-JXMROGBWSA-N. The full InChI is InChI=1S/C21H16N2O6/c24-18(10-7-14-12-29-17-4-2-1-3-16(17)20(14)27)23-15-8-5-13(6-9-15)21(28)22-11-19(25)26/h1-10,12H,11H2,(H,22,28)(H,23,24)(H,25,26)/b10-7+.
What are the key properties of 2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid?
2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid has a molecular weight of 392.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 108794172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).