(4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate

C21H15NO6 — CID 1184687

IUPAC(4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12
InChIInChI=1S/C21H15NO6/c1-12-10-19(24)28-17-11-13(6-7-14(12)17)27-18(23)8-9-22-20(25)15-4-2-3-5-16(15)21(22)26/h2-7,10-11H,8-9H2,1H3
InChIKeyCNXFUCHWWVCFBK-UHFFFAOYSA-N
MW377.35 g/mol
LogP2.69
Rot. Bonds4

About (4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate

(4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 1184687) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID1184687
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name(4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12
InChIInChI=1S/C21H15NO6/c1-12-10-19(24)28-17-11-13(6-7-14(12)17)27-18(23)8-9-22-20(25)15-4-2-3-5-16(15)21(22)26/h2-7,10-11H,8-9H2,1H3
InChIKeyCNXFUCHWWVCFBK-UHFFFAOYSA-N
XLogP2.69
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 1184687) is (4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate is Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is CNXFUCHWWVCFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c1-12-10-19(24)28-17-11-13(6-7-14(12)17)27-18(23)8-9-22-20(25)15-4-2-3-5-16(15)21(22)26/h2-7,10-11H,8-9H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
(4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 377.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 1184687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).