(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate

C21H21NO4 — CID 2127766

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cccc(N(C)C)c3)c2cc1C
InChIInChI=1S/C21H21NO4/c1-13-8-18-16(11-20(23)26-19(18)9-14(13)2)12-25-21(24)15-6-5-7-17(10-15)22(3)4/h5-11H,12H2,1-4H3
InChIKeyMVYBWJKUQXDBEC-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.83
Rot. Bonds4

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate (PubChem CID 2127766) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate
PubChem CID2127766
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cccc(N(C)C)c3)c2cc1C
InChIInChI=1S/C21H21NO4/c1-13-8-18-16(11-20(23)26-19(18)9-14(13)2)12-25-21(24)15-6-5-7-17(10-15)22(3)4/h5-11H,12H2,1-4H3
InChIKeyMVYBWJKUQXDBEC-UHFFFAOYSA-N
XLogP3.83
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.83
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 (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate (CID 2127766) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate is Cc1cc2oc(=O)cc(COC(=O)c3cccc(N(C)C)c3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate?
The InChIKey is MVYBWJKUQXDBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-8-18-16(11-20(23)26-19(18)9-14(13)2)12-25-21(24)15-6-5-7-17(10-15)22(3)4/h5-11H,12H2,1-4H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate has a molecular weight of 351.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(dimethylamino)benzoate is sourced from PubChem (CID 2127766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).