(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate

C20H15NO4 — CID 4017961

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(C#N)cc3)cc(=O)oc2c1C
InChIInChI=1S/C20H15NO4/c1-12-3-8-17-16(9-18(22)25-19(17)13(12)2)11-24-20(23)15-6-4-14(10-21)5-7-15/h3-9H,11H2,1-2H3
InChIKeyCYWSAXIQZXNCKG-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.64
Rot. Bonds3

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate (PubChem CID 4017961) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
PubChem CID4017961
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(C#N)cc3)cc(=O)oc2c1C
InChIInChI=1S/C20H15NO4/c1-12-3-8-17-16(9-18(22)25-19(17)13(12)2)11-24-20(23)15-6-4-14(10-21)5-7-15/h3-9H,11H2,1-2H3
InChIKeyCYWSAXIQZXNCKG-UHFFFAOYSA-N
XLogP3.64
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3441264
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile
CID 56569593
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate (CID 4017961) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate is Cc1ccc2c(COC(=O)c3ccc(C#N)cc3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate?
The InChIKey is CYWSAXIQZXNCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c1-12-3-8-17-16(9-18(22)25-19(17)13(12)2)11-24-20(23)15-6-4-14(10-21)5-7-15/h3-9H,11H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate has a molecular weight of 333.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate is sourced from PubChem (CID 4017961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).