(7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate

C14H11NO7 — CID 149158228

IUPAC(7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate
SMILESCC(=O)Oc1cc2occ(C(N)=O)c(=O)c2cc1OC(C)=O
InChIInChI=1S/C14H11NO7/c1-6(16)21-11-3-8-10(4-12(11)22-7(2)17)20-5-9(13(8)18)14(15)19/h3-5H,1-2H3,(H2,15,19)
InChIKeyMOCNNIYNMFXUEM-UHFFFAOYSA-N
MW305.24 g/mol
LogP0.74
Rot. Bonds3

About (7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate

(7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate (PubChem CID 149158228) has the molecular formula C14H11NO7 and a molecular weight of 305.24 g/mol. Its IUPAC name is (7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate
PubChem CID149158228
Molecular FormulaC14H11NO7
Molecular Weight305.24 g/mol
Exact Mass305.05
IUPAC Name(7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate
SMILESCC(=O)Oc1cc2occ(C(N)=O)c(=O)c2cc1OC(C)=O
InChIInChI=1S/C14H11NO7/c1-6(16)21-11-3-8-10(4-12(11)22-7(2)17)20-5-9(13(8)18)14(15)19/h3-5H,1-2H3,(H2,15,19)
InChIKeyMOCNNIYNMFXUEM-UHFFFAOYSA-N
XLogP0.74
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-6-methoxy-4-oxochromene-3-carboxylic acid
CID 13188007
[6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
CID 5111293
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
[3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate
CID 3414022
3-bromo-6,7-dimethoxychromen-4-one
CID 67762458
1-benzofuran-3-yl acetate
CID 2769621
(2-carbamoyl-5-hydroxyphenyl) acetate
CID 11790105
[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate
CID 162915533
[(2R)-1-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-1-oxopropan-2-yl] (2R)-2-methoxypropanoate
CID 125121075
methyl 6-fluoro-4-oxochromene-3-carboxylate
CID 170871804
(5-iodo-1-benzofuran-3-yl) acetate
CID 13013050

Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate?
The IUPAC name of (7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate (CID 149158228) is (7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate.
What is the SMILES notation for (7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate?
The canonical SMILES for (7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate is CC(=O)Oc1cc2occ(C(N)=O)c(=O)c2cc1OC(C)=O.
What is the InChIKey of (7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate?
The InChIKey is MOCNNIYNMFXUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO7/c1-6(16)21-11-3-8-10(4-12(11)22-7(2)17)20-5-9(13(8)18)14(15)19/h3-5H,1-2H3,(H2,15,19).
What are the key properties of (7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate?
(7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate has a molecular weight of 305.24 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate is sourced from PubChem (CID 149158228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).