ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate

C31H25N3O5 — CID 139746733

IUPACethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(N=[N+]=[N-])C(O)c1ccc(Oc2ccc3ccccc3c2)c(Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C31H25N3O5/c1-2-37-31(36)29(33-34-32)30(35)24-13-16-27(38-25-14-11-20-7-3-5-9-22(20)17-25)28(19-24)39-26-15-12-21-8-4-6-10-23(21)18-26/h3-19,29-30,35H,2H2,1H3
InChIKeyYBYTZXNCENSYBP-UHFFFAOYSA-N
MW519.56 g/mol
LogP7.85
Rot. Bonds9

About ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate

ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate (PubChem CID 139746733) has the molecular formula C31H25N3O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate
PubChem CID139746733
Molecular FormulaC31H25N3O5
Molecular Weight519.56 g/mol
Exact Mass519.18
IUPAC Nameethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(N=[N+]=[N-])C(O)c1ccc(Oc2ccc3ccccc3c2)c(Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C31H25N3O5/c1-2-37-31(36)29(33-34-32)30(35)24-13-16-27(38-25-14-11-20-7-3-5-9-22(20)17-25)28(19-24)39-26-15-12-21-8-4-6-10-23(21)18-26/h3-19,29-30,35H,2H2,1H3
InChIKeyYBYTZXNCENSYBP-UHFFFAOYSA-N
XLogP7.85
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 100995145
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
(1R)-2,2-diethoxy-1-naphthalen-2-ylethanol
CID 102400657
ethyl (2R,3R)-2-azido-3-hydroxy-5-phenylpentanoate
CID 58706122
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate
CID 10849146
methyl 3-azido-4-naphthalen-2-ylbutanoate
CID 174220751
ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate (CID 139746733) is ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate is CCOC(=O)C(N=[N+]=[N-])C(O)c1ccc(Oc2ccc3ccccc3c2)c(Oc2ccc3ccccc3c2)c1.
What is the InChIKey of ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate?
The InChIKey is YBYTZXNCENSYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5/c1-2-37-31(36)29(33-34-32)30(35)24-13-16-27(38-25-14-11-20-7-3-5-9-22(20)17-25)28(19-24)39-26-15-12-21-8-4-6-10-23(21)18-26/h3-19,29-30,35H,2H2,1H3.
What are the key properties of ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate?
ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate has a molecular weight of 519.56 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 139746733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).