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

C26H21NO4 — CID 57403083

IUPACmethyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIInChI=1S/C26H21NO4/c1-30-24-13-10-19-14-21(7-6-20(19)16-24)25(28)27-23-11-8-17(9-12-23)18-4-3-5-22(15-18)26(29)31-2/h3-16H,1-2H3,(H,27,28)
InChIKeyKITOSZHJNFIMCN-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.55
Rot. Bonds5

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

methyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate (PubChem CID 57403083) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate
PubChem CID57403083
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Namemethyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIInChI=1S/C26H21NO4/c1-30-24-13-10-19-14-21(7-6-20(19)16-24)25(28)27-23-11-8-17(9-12-23)18-4-3-5-22(15-18)26(29)31-2/h3-16H,1-2H3,(H,27,28)
InChIKeyKITOSZHJNFIMCN-UHFFFAOYSA-N
XLogP5.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.55
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-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate (CID 57403083) is methyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)c1.
What is the InChIKey of methyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate?
The InChIKey is KITOSZHJNFIMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4/c1-30-24-13-10-19-14-21(7-6-20(19)16-24)25(28)27-23-11-8-17(9-12-23)18-4-3-5-22(15-18)26(29)31-2/h3-16H,1-2H3,(H,27,28).
What are the key properties of methyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate?
methyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate has a molecular weight of 411.46 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(6-methoxynaphthalene-2-carbonyl)amino]phenyl]benzoate is sourced from PubChem (CID 57403083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).