1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one

C24H25NO5 — CID 59243640

IUPAC1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one
SMILESCCCCCCCN1C(=O)C1Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIInChI=1S/C24H25NO5/c1-2-3-4-5-6-13-25-23(28)24(25)30-18-11-12-19-21(14-18)29-15-20(22(19)27)16-7-9-17(26)10-8-16/h7-12,14-15,24,26H,2-6,13H2,1H3
InChIKeyZJCMYJGGEVFMDI-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.68
Rot. Bonds9

About 1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one

1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one (PubChem CID 59243640) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one.

Molecular Properties

Compound Name1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one
PubChem CID59243640
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one
SMILESCCCCCCCN1C(=O)C1Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIInChI=1S/C24H25NO5/c1-2-3-4-5-6-13-25-23(28)24(25)30-18-11-12-19-21(14-18)29-15-20(22(19)27)16-7-9-17(26)10-8-16/h7-12,14-15,24,26H,2-6,13H2,1H3
InChIKeyZJCMYJGGEVFMDI-UHFFFAOYSA-N
XLogP4.68
TPSA79.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-[5-(4-ethylpiperidin-1-yl)pentoxy]-3-(4-hydroxyphenyl)chromen-4-one
CID 56640468
[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
CID 46887096
[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
CID 15484321
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
3-(4-hydroxyphenyl)-7-(6-morpholin-4-ylhexoxy)chromen-4-one
CID 56640470
Daidzein 7-Sulfate Potassium Salt
CID 169436996
[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride
CID 71572195
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163137067
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 15098240
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
CID 158879898

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one?
The IUPAC name of 1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one (CID 59243640) is 1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one.
What is the SMILES notation for 1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one?
The canonical SMILES for 1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one is CCCCCCCN1C(=O)C1Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1.
What is the InChIKey of 1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one?
The InChIKey is ZJCMYJGGEVFMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-2-3-4-5-6-13-25-23(28)24(25)30-18-11-12-19-21(14-18)29-15-20(22(19)27)16-7-9-17(26)10-8-16/h7-12,14-15,24,26H,2-6,13H2,1H3.
What are the key properties of 1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one?
1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one has a molecular weight of 407.47 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one is sourced from PubChem (CID 59243640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).