methyl 4-(2-cyano-5-phenylphenyl)benzoate

C21H15NO2 — CID 138707085

IUPACmethyl 4-(2-cyano-5-phenylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccccc3)ccc2C#N)cc1
InChIInChI=1S/C21H15NO2/c1-24-21(23)17-9-7-16(8-10-17)20-13-18(11-12-19(20)14-22)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyGBJTXCZDHQAYFJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.68
Rot. Bonds3

About methyl 4-(2-cyano-5-phenylphenyl)benzoate

methyl 4-(2-cyano-5-phenylphenyl)benzoate (PubChem CID 138707085) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 4-(2-cyano-5-phenylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-cyano-5-phenylphenyl)benzoate
PubChem CID138707085
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Namemethyl 4-(2-cyano-5-phenylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccccc3)ccc2C#N)cc1
InChIInChI=1S/C21H15NO2/c1-24-21(23)17-9-7-16(8-10-17)20-13-18(11-12-19(20)14-22)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyGBJTXCZDHQAYFJ-UHFFFAOYSA-N
XLogP4.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-phenylazulene-6-carboxylate
CID 23257786
2-[4-cyano-3-[4-cyano-3-[4-cyano-3-[4-cyano-3-(4-cyano-3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzonitrile
CID 100933714
methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate
CID 145432730
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl benzoate;hydrate
CID 141218240
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate
CID 156849693
methyl 3-methoxy-5-phenylbenzoate
CID 71086676
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 4-methoxy-3-phenylbenzoate
CID 11010121

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyano-5-phenylphenyl)benzoate?
The IUPAC name of methyl 4-(2-cyano-5-phenylphenyl)benzoate (CID 138707085) is methyl 4-(2-cyano-5-phenylphenyl)benzoate.
What is the SMILES notation for methyl 4-(2-cyano-5-phenylphenyl)benzoate?
The canonical SMILES for methyl 4-(2-cyano-5-phenylphenyl)benzoate is COC(=O)c1ccc(-c2cc(-c3ccccc3)ccc2C#N)cc1.
What is the InChIKey of methyl 4-(2-cyano-5-phenylphenyl)benzoate?
The InChIKey is GBJTXCZDHQAYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c1-24-21(23)17-9-7-16(8-10-17)20-13-18(11-12-19(20)14-22)15-5-3-2-4-6-15/h2-13H,1H3.
What are the key properties of methyl 4-(2-cyano-5-phenylphenyl)benzoate?
methyl 4-(2-cyano-5-phenylphenyl)benzoate has a molecular weight of 313.36 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyano-5-phenylphenyl)benzoate is sourced from PubChem (CID 138707085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).