(4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate

C19H13NO4 — CID 7917008

IUPAC(4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)c3cccc(C#N)c3)ccc12
InChIInChI=1S/C19H13NO4/c1-11-8-17(21)24-18-12(2)16(7-6-15(11)18)23-19(22)14-5-3-4-13(9-14)10-20/h3-9H,1-2H3
InChIKeyAQBORHNSHKYBOC-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.50
Rot. Bonds2

About (4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate

(4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate (PubChem CID 7917008) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate.

Molecular Properties

Compound Name(4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate
PubChem CID7917008
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name(4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)c3cccc(C#N)c3)ccc12
InChIInChI=1S/C19H13NO4/c1-11-8-17(21)24-18-12(2)16(7-6-15(11)18)23-19(22)14-5-3-4-13(9-14)10-20/h3-9H,1-2H3
InChIKeyAQBORHNSHKYBOC-UHFFFAOYSA-N
XLogP3.50
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906880
3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile
CID 44554728
(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
CID 2683918
3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile
CID 44599406
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 1185325
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
CID 7917092
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8781718
(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
(2-propoxyphenyl) 3-cyanobenzoate
CID 8697756

Frequently Asked Questions

What is the IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate?
The IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate (CID 7917008) is (4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate.
What is the SMILES notation for (4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate?
The canonical SMILES for (4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate is Cc1cc(=O)oc2c(C)c(OC(=O)c3cccc(C#N)c3)ccc12.
What is the InChIKey of (4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate?
The InChIKey is AQBORHNSHKYBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c1-11-8-17(21)24-18-12(2)16(7-6-15(11)18)23-19(22)14-5-3-4-13(9-14)10-20/h3-9H,1-2H3.
What are the key properties of (4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate?
(4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate has a molecular weight of 319.32 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate is sourced from PubChem (CID 7917008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).