(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate

C22H18N2O5 — CID 7808287

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(NC(=O)CC#N)cc3)c2cc1C
InChIInChI=1S/C22H18N2O5/c1-13-9-18-16(11-21(26)29-19(18)10-14(13)2)12-28-22(27)15-3-5-17(6-4-15)24-20(25)7-8-23/h3-6,9-11H,7,12H2,1-2H3,(H,24,25)
InChIKeyBRXLUNPSVKTGHL-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.62
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 7808287) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID7808287
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(NC(=O)CC#N)cc3)c2cc1C
InChIInChI=1S/C22H18N2O5/c1-13-9-18-16(11-21(26)29-19(18)10-14(13)2)12-28-22(27)15-3-5-17(6-4-15)24-20(25)7-8-23/h3-6,9-11H,7,12H2,1-2H3,(H,24,25)
InChIKeyBRXLUNPSVKTGHL-UHFFFAOYSA-N
XLogP3.62
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate (CID 7808287) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccc(NC(=O)CC#N)cc3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is BRXLUNPSVKTGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-13-9-18-16(11-21(26)29-19(18)10-14(13)2)12-28-22(27)15-3-5-17(6-4-15)24-20(25)7-8-23/h3-6,9-11H,7,12H2,1-2H3,(H,24,25).
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 390.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 7808287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).