methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate

C26H18N2O3 — CID 57392644

IUPACmethyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C#N)ccc4c3)cc2)c1
InChIInChI=1S/C26H18N2O3/c1-31-26(30)23-4-2-3-19(15-23)18-9-11-24(12-10-18)28-25(29)22-8-7-20-13-17(16-27)5-6-21(20)14-22/h2-15H,1H3,(H,28,29)
InChIKeyNSDPILTUECBDQJ-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.42
Rot. Bonds4

About methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate

methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate (PubChem CID 57392644) has the molecular formula C26H18N2O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate
PubChem CID57392644
Molecular FormulaC26H18N2O3
Molecular Weight406.44 g/mol
Exact Mass406.13
IUPAC Namemethyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C#N)ccc4c3)cc2)c1
InChIInChI=1S/C26H18N2O3/c1-31-26(30)23-4-2-3-19(15-23)18-9-11-24(12-10-18)28-25(29)22-8-7-20-13-17(16-27)5-6-21(20)14-22/h2-15H,1H3,(H,28,29)
InChIKeyNSDPILTUECBDQJ-UHFFFAOYSA-N
XLogP5.42
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate (CID 57392644) is methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C#N)ccc4c3)cc2)c1.
What is the InChIKey of methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate?
The InChIKey is NSDPILTUECBDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O3/c1-31-26(30)23-4-2-3-19(15-23)18-9-11-24(12-10-18)28-25(29)22-8-7-20-13-17(16-27)5-6-21(20)14-22/h2-15H,1H3,(H,28,29).
What are the key properties of methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate?
methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate has a molecular weight of 406.44 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate is sourced from PubChem (CID 57392644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).