7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one

C21H20N2O3 — CID 15538560

IUPAC7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(C)ccc4o3)c(=O)oc2c1
InChIInChI=1S/C21H20N2O3/c1-4-23(5-2)15-8-7-14-11-16(21(24)26-19(14)12-15)20-22-17-10-13(3)6-9-18(17)25-20/h6-12H,4-5H2,1-3H3
InChIKeyPTAGJQADNFQMGR-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.76
Rot. Bonds4

About 7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one

7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one (PubChem CID 15538560) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
PubChem CID15538560
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(C)ccc4o3)c(=O)oc2c1
InChIInChI=1S/C21H20N2O3/c1-4-23(5-2)15-8-7-14-11-16(21(24)26-19(14)12-15)20-22-17-10-13(3)6-9-18(17)25-20/h6-12H,4-5H2,1-3H3
InChIKeyPTAGJQADNFQMGR-UHFFFAOYSA-N
XLogP4.76
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one (CID 15538560) is 7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one is CCN(CC)c1ccc2cc(-c3nc4cc(C)ccc4o3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one?
The InChIKey is PTAGJQADNFQMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-4-23(5-2)15-8-7-14-11-16(21(24)26-19(14)12-15)20-22-17-10-13(3)6-9-18(17)25-20/h6-12H,4-5H2,1-3H3.
What are the key properties of 7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one?
7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one has a molecular weight of 348.40 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one is sourced from PubChem (CID 15538560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).