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

C26H20N2O4 — CID 57390879

IUPACmethyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2)c1
InChIInChI=1S/C26H20N2O4/c1-32-26(31)22-4-2-3-17(15-22)16-9-11-23(12-10-16)28-25(30)21-8-6-18-13-20(24(27)29)7-5-19(18)14-21/h2-15H,1H3,(H2,27,29)(H,28,30)
InChIKeyJSHLGVDTUBOIPH-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.64
Rot. Bonds5

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

methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate (PubChem CID 57390879) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate
PubChem CID57390879
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Namemethyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2)c1
InChIInChI=1S/C26H20N2O4/c1-32-26(31)22-4-2-3-17(15-22)16-9-11-23(12-10-16)28-25(30)21-8-6-18-13-20(24(27)29)7-5-19(18)14-21/h2-15H,1H3,(H2,27,29)(H,28,30)
InChIKeyJSHLGVDTUBOIPH-UHFFFAOYSA-N
XLogP4.64
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate (CID 57390879) is methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2)c1.
What is the InChIKey of methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate?
The InChIKey is JSHLGVDTUBOIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-32-26(31)22-4-2-3-17(15-22)16-9-11-23(12-10-16)28-25(30)21-8-6-18-13-20(24(27)29)7-5-19(18)14-21/h2-15H,1H3,(H2,27,29)(H,28,30).
What are the key properties of methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate?
methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate has a molecular weight of 424.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate is sourced from PubChem (CID 57390879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).