3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid

C20H15NO5 — CID 108745448

IUPAC3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1coc2ccccc2c1=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C20H15NO5/c22-18(21-11-13-4-3-5-14(10-13)20(24)25)9-8-15-12-26-17-7-2-1-6-16(17)19(15)23/h1-10,12H,11H2,(H,21,22)(H,24,25)/b9-8+
InChIKeyURYQMPORBAARQC-CMDGGOBGSA-N
MW349.34 g/mol
LogP2.82
Rot. Bonds5

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

3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid (PubChem CID 108745448) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is 3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid
PubChem CID108745448
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1coc2ccccc2c1=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C20H15NO5/c22-18(21-11-13-4-3-5-14(10-13)20(24)25)9-8-15-12-26-17-7-2-1-6-16(17)19(15)23/h1-10,12H,11H2,(H,21,22)(H,24,25)/b9-8+
InChIKeyURYQMPORBAARQC-CMDGGOBGSA-N
XLogP2.82
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 108794092
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108737693
(E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805840
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid
CID 126802887
(E)-N-[(4-fluorophenyl)methyl]-3-(7-hydroxy-4-oxochromen-3-yl)prop-2-enamide
CID 71653137
2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 108794172
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
(E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794148
3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid (CID 108745448) is 3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid is O=C(/C=C/c1coc2ccccc2c1=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid?
The InChIKey is URYQMPORBAARQC-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H15NO5/c22-18(21-11-13-4-3-5-14(10-13)20(24)25)9-8-15-12-26-17-7-2-1-6-16(17)19(15)23/h1-10,12H,11H2,(H,21,22)(H,24,25)/b9-8+.
What are the key properties of 3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid?
3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid has a molecular weight of 349.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108745448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).