dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate

C21H17NO6 — CID 2839980

IUPACdimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc3ccccc3cc2O)cc(C(=O)OC)c1
InChIInChI=1S/C21H17NO6/c1-27-20(25)14-7-15(21(26)28-2)9-16(8-14)22-19(24)17-10-12-5-3-4-6-13(12)11-18(17)23/h3-11,23H,1-2H3,(H,22,24)
InChIKeyUAUKKMFMRIRWIU-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.37
Rot. Bonds4

About dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 2839980) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID2839980
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Namedimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc3ccccc3cc2O)cc(C(=O)OC)c1
InChIInChI=1S/C21H17NO6/c1-27-20(25)14-7-15(21(26)28-2)9-16(8-14)22-19(24)17-10-12-5-3-4-6-13(12)11-18(17)23/h3-11,23H,1-2H3,(H,22,24)
InChIKeyUAUKKMFMRIRWIU-UHFFFAOYSA-N
XLogP3.37
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate (CID 2839980) is dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc3ccccc3cc2O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is UAUKKMFMRIRWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c1-27-20(25)14-7-15(21(26)28-2)9-16(8-14)22-19(24)17-10-12-5-3-4-6-13(12)11-18(17)23/h3-11,23H,1-2H3,(H,22,24).
What are the key properties of dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 379.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2839980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).