methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate

C20H17NO5 — CID 19877556

IUPACmethyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccccc1CC(=O)N(O)c1ccc2ccccc2c1O
InChIInChI=1S/C20H17NO5/c1-26-20(24)16-9-5-3-7-14(16)12-18(22)21(25)17-11-10-13-6-2-4-8-15(13)19(17)23/h2-11,23,25H,12H2,1H3
InChIKeyYXTGPXSVUDEMAZ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.30
Rot. Bonds4

About methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate

methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate (PubChem CID 19877556) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate
PubChem CID19877556
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Namemethyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccccc1CC(=O)N(O)c1ccc2ccccc2c1O
InChIInChI=1S/C20H17NO5/c1-26-20(24)16-9-5-3-7-14(16)12-18(22)21(25)17-11-10-13-6-2-4-8-15(13)19(17)23/h2-11,23,25H,12H2,1H3
InChIKeyYXTGPXSVUDEMAZ-UHFFFAOYSA-N
XLogP3.30
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[hydroxy-(1-hydroxynaphthalen-2-yl)carbamoyl]benzoate
CID 19877638
methyl 4-[hydroxy-(1-hydroxynaphthalen-2-yl)carbamoyl]benzoate
CID 19877623
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 2-[2-[hydroxy-(1-methoxynaphthalen-2-yl)carbamoyl]phenyl]acetate
CID 19877572
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 2-[3-[hydroxy-(1-hydroxynaphthalen-2-yl)carbamoyl]phenyl]acetate
CID 15728708
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
dimethyl 1-hydroxynaphthalene-2,3-dicarboxylate
CID 2752722
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate?
The IUPAC name of methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate (CID 19877556) is methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate?
The canonical SMILES for methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate is COC(=O)c1ccccc1CC(=O)N(O)c1ccc2ccccc2c1O.
What is the InChIKey of methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate?
The InChIKey is YXTGPXSVUDEMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-26-20(24)16-9-5-3-7-14(16)12-18(22)21(25)17-11-10-13-6-2-4-8-15(13)19(17)23/h2-11,23,25H,12H2,1H3.
What are the key properties of methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate?
methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate has a molecular weight of 351.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 19877556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).