[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C25H23N3O5 — CID 45480034

IUPAC[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCc3cn(CC(=O)c4ccc(O)cc4)nn3)ccc2c1
InChIInChI=1S/C25H23N3O5/c1-16(18-3-4-20-12-23(32-2)10-7-19(20)11-18)25(31)33-15-21-13-28(27-26-21)14-24(30)17-5-8-22(29)9-6-17/h3-13,16,29H,14-15H2,1-2H3/t16-/m0/s1
InChIKeyRBBCDZIRIDAAOM-INIZCTEOSA-N
MW445.48 g/mol
LogP3.88
Rot. Bonds8

About [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 45480034) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID45480034
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCc3cn(CC(=O)c4ccc(O)cc4)nn3)ccc2c1
InChIInChI=1S/C25H23N3O5/c1-16(18-3-4-20-12-23(32-2)10-7-19(20)11-18)25(31)33-15-21-13-28(27-26-21)14-24(30)17-5-8-22(29)9-6-17/h3-13,16,29H,14-15H2,1-2H3/t16-/m0/s1
InChIKeyRBBCDZIRIDAAOM-INIZCTEOSA-N
XLogP3.88
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 45480034) is [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCc3cn(CC(=O)c4ccc(O)cc4)nn3)ccc2c1.
What is the InChIKey of [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is RBBCDZIRIDAAOM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-16(18-3-4-20-12-23(32-2)10-7-19(20)11-18)25(31)33-15-21-13-28(27-26-21)14-24(30)17-5-8-22(29)9-6-17/h3-13,16,29H,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 445.48 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 45480034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).