[2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

C20H17NO4 — CID 2343064

IUPAC[2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2cc1O)NCc1ccccc1
InChIInChI=1S/C20H17NO4/c22-18-11-16-9-5-4-8-15(16)10-17(18)20(24)25-13-19(23)21-12-14-6-2-1-3-7-14/h1-11,22H,12-13H2,(H,21,23)
InChIKeyHBDGTWXOTPBSEA-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.02
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

[2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 2343064) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID2343064
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2cc1O)NCc1ccccc1
InChIInChI=1S/C20H17NO4/c22-18-11-16-9-5-4-8-15(16)10-17(18)20(24)25-13-19(23)21-12-14-6-2-1-3-7-14/h1-11,22H,12-13H2,(H,21,23)
InChIKeyHBDGTWXOTPBSEA-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 2343064) is [2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is O=C(COC(=O)c1cc2ccccc2cc1O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is HBDGTWXOTPBSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c22-18-11-16-9-5-4-8-15(16)10-17(18)20(24)25-13-19(23)21-12-14-6-2-1-3-7-14/h1-11,22H,12-13H2,(H,21,23).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 2343064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).