(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate

C19H15NO3 — CID 8910616

IUPAC(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate
SMILESCc1ccc(OC(=O)c2ccc(C#N)cc2)c2c1CCCC2=O
InChIInChI=1S/C19H15NO3/c1-12-5-10-17(18-15(12)3-2-4-16(18)21)23-19(22)14-8-6-13(11-20)7-9-14/h5-10H,2-4H2,1H3
InChIKeyXCKRYTISIRKHHE-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.60
Rot. Bonds2

About (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate

(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate (PubChem CID 8910616) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate.

Molecular Properties

Compound Name(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate
PubChem CID8910616
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate
SMILESCc1ccc(OC(=O)c2ccc(C#N)cc2)c2c1CCCC2=O
InChIInChI=1S/C19H15NO3/c1-12-5-10-17(18-15(12)3-2-4-16(18)21)23-19(22)14-8-6-13(11-20)7-9-14/h5-10H,2-4H2,1H3
InChIKeyXCKRYTISIRKHHE-UHFFFAOYSA-N
XLogP3.60
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate
CID 8910624
(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 152625052
[8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate
CID 3949028
(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 8928403
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
[1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
CID 118029965
[1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate
CID 159337682
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate
CID 129452062
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287

Frequently Asked Questions

What is the IUPAC name of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate?
The IUPAC name of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate (CID 8910616) is (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate.
What is the SMILES notation for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate?
The canonical SMILES for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate is Cc1ccc(OC(=O)c2ccc(C#N)cc2)c2c1CCCC2=O.
What is the InChIKey of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate?
The InChIKey is XCKRYTISIRKHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c1-12-5-10-17(18-15(12)3-2-4-16(18)21)23-19(22)14-8-6-13(11-20)7-9-14/h5-10H,2-4H2,1H3.
What are the key properties of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate?
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate has a molecular weight of 305.33 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate is sourced from PubChem (CID 8910616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).