methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate

C20H17NO2 — CID 58407245

IUPACmethyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccc(C#N)cc1)=C(C)CC2
InChIInChI=1S/C20H17NO2/c1-13-3-6-15-9-10-17(20(22)23-2)11-18(15)19(13)16-7-4-14(12-21)5-8-16/h4-5,7-11H,3,6H2,1-2H3
InChIKeyKJJLRAWGNCJGCM-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.11
Rot. Bonds2

About methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate

methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate (PubChem CID 58407245) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate
PubChem CID58407245
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Namemethyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccc(C#N)cc1)=C(C)CC2
InChIInChI=1S/C20H17NO2/c1-13-3-6-15-9-10-17(20(22)23-2)11-18(15)19(13)16-7-4-14(12-21)5-8-16/h4-5,7-11H,3,6H2,1-2H3
InChIKeyKJJLRAWGNCJGCM-UHFFFAOYSA-N
XLogP4.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate (CID 58407245) is methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)C(c1ccc(C#N)cc1)=C(C)CC2.
What is the InChIKey of methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate?
The InChIKey is KJJLRAWGNCJGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2/c1-13-3-6-15-9-10-17(20(22)23-2)11-18(15)19(13)16-7-4-14(12-21)5-8-16/h4-5,7-11H,3,6H2,1-2H3.
What are the key properties of methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate?
methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 58407245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).