(E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide

C18H21NO4 — CID 108805840

IUPAC(E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1coc2ccccc2c1=O)NCCCCCCO
InChIInChI=1S/C18H21NO4/c20-12-6-2-1-5-11-19-17(21)10-9-14-13-23-16-8-4-3-7-15(16)18(14)22/h3-4,7-10,13,20H,1-2,5-6,11-12H2,(H,19,21)/b10-9+
InChIKeyOYDFRXFFFBDAJI-MDZDMXLPSA-N
MW315.37 g/mol
LogP2.48
Rot. Bonds8

About (E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108805840) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide
PubChem CID108805840
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1coc2ccccc2c1=O)NCCCCCCO
InChIInChI=1S/C18H21NO4/c20-12-6-2-1-5-11-19-17(21)10-9-14-13-23-16-8-4-3-7-15(16)18(14)22/h3-4,7-10,13,20H,1-2,5-6,11-12H2,(H,19,21)/b10-9+
InChIKeyOYDFRXFFFBDAJI-MDZDMXLPSA-N
XLogP2.48
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794148
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108745448
(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 108794092
(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-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108737693
(E)-N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794202
(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794158
2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 108794172
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
(E)-3-(4-oxochromen-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108794040

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108805840) is (E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide is O=C(/C=C/c1coc2ccccc2c1=O)NCCCCCCO.
What is the InChIKey of (E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is OYDFRXFFFBDAJI-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H21NO4/c20-12-6-2-1-5-11-19-17(21)10-9-14-13-23-16-8-4-3-7-15(16)18(14)22/h3-4,7-10,13,20H,1-2,5-6,11-12H2,(H,19,21)/b10-9+.
What are the key properties of (E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide?
(E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 315.37 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108805840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).