methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate

C26H21NO5 — CID 67625357

IUPACmethyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate
SMILESCOC(=O)c1ccccc1C(Oc1ccc2cc(O)ccc2c1)(C(N)=O)c1ccccc1
InChIInChI=1S/C26H21NO5/c1-31-24(29)22-9-5-6-10-23(22)26(25(27)30,19-7-3-2-4-8-19)32-21-14-12-17-15-20(28)13-11-18(17)16-21/h2-16,28H,1H3,(H2,27,30)
InChIKeyOOSJPHSUDJNZSA-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.14
Rot. Bonds6

About methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate

methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate (PubChem CID 67625357) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate
PubChem CID67625357
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Namemethyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate
SMILESCOC(=O)c1ccccc1C(Oc1ccc2cc(O)ccc2c1)(C(N)=O)c1ccccc1
InChIInChI=1S/C26H21NO5/c1-31-24(29)22-9-5-6-10-23(22)26(25(27)30,19-7-3-2-4-8-19)32-21-14-12-17-15-20(28)13-11-18(17)16-21/h2-16,28H,1H3,(H2,27,30)
InChIKeyOOSJPHSUDJNZSA-UHFFFAOYSA-N
XLogP4.14
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate
CID 141200863
2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate
CID 160726685
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-hydroxybenzoate;urea
CID 174888687
3-(2-phenylpropan-2-yloxy)phenol
CID 54130894
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate
CID 10751401
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551
4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 158621391
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
methyl 7-hydroxyisoquinoline-3-carboxylate
CID 53419788

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate?
The IUPAC name of methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate (CID 67625357) is methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate.
What is the SMILES notation for methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate?
The canonical SMILES for methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate is COC(=O)c1ccccc1C(Oc1ccc2cc(O)ccc2c1)(C(N)=O)c1ccccc1.
What is the InChIKey of methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate?
The InChIKey is OOSJPHSUDJNZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-31-24(29)22-9-5-6-10-23(22)26(25(27)30,19-7-3-2-4-8-19)32-21-14-12-17-15-20(28)13-11-18(17)16-21/h2-16,28H,1H3,(H2,27,30).
What are the key properties of methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate?
methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate has a molecular weight of 427.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate is sourced from PubChem (CID 67625357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).