[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate

C21H19NO4 — CID 4087712

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1cc2ccccc2cc1O)c1ccccc1
InChIInChI=1S/C21H19NO4/c1-14(15-7-3-2-4-8-15)22-20(24)13-26-21(25)18-11-16-9-5-6-10-17(16)12-19(18)23/h2-12,14,23H,13H2,1H3,(H,22,24)
InChIKeyQTGLJZWOMVQVCV-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.58
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 4087712) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID4087712
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1cc2ccccc2cc1O)c1ccccc1
InChIInChI=1S/C21H19NO4/c1-14(15-7-3-2-4-8-15)22-20(24)13-26-21(25)18-11-16-9-5-6-10-17(16)12-19(18)23/h2-12,14,23H,13H2,1H3,(H,22,24)
InChIKeyQTGLJZWOMVQVCV-UHFFFAOYSA-N
XLogP3.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-
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CID 5327922
2-({2,6-Dihydroxy-4-[({2-[(4-hydroxybenzene)amido]cyclopentyl}oxy)carbonyl]phenyl}carbonyl)-3-hydroxybenzoic acid
CID 5327944
4-(2-Carboxy-6-hydroxy-benzoyl)-3,5-dihydroxy-benzoic acid (S)-2-(4-hydroxy-benzoylamino)-cyclopentyl ester
CID 44310758
2-{[2,6-dihydroxy-4-({[(1R,2R)-2-[(4-hydroxybenzene)amido]cycloheptyl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
CID 5327919
2-[[2,6-Dihydroxy-4-[[2-[[(4-hydroxyphenyl)carbonyl]amino]ethoxy]carbonyl]phenyl]carbonyl]-3-hydroxybenzoic Acid
CID 5327943

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate (CID 4087712) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate is CC(NC(=O)COC(=O)c1cc2ccccc2cc1O)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is QTGLJZWOMVQVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-14(15-7-3-2-4-8-15)22-20(24)13-26-21(25)18-11-16-9-5-6-10-17(16)12-19(18)23/h2-12,14,23H,13H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 4087712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).