4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde

C19H17N3O5 — CID 45480033

IUPAC4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIInChI=1S/C19H17N3O5/c1-26-19-8-13(11-23)2-7-18(19)27-12-15-9-22(21-20-15)10-17(25)14-3-5-16(24)6-4-14/h2-9,11,24H,10,12H2,1H3
InChIKeyLBHJDRUPRJDOSU-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.27
Rot. Bonds8

About 4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde

4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde (PubChem CID 45480033) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde
PubChem CID45480033
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIInChI=1S/C19H17N3O5/c1-26-19-8-13(11-23)2-7-18(19)27-12-15-9-22(21-20-15)10-17(25)14-3-5-16(24)6-4-14/h2-9,11,24H,10,12H2,1H3
InChIKeyLBHJDRUPRJDOSU-UHFFFAOYSA-N
XLogP2.27
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde (CID 45480033) is 4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1.
What is the InChIKey of 4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
The InChIKey is LBHJDRUPRJDOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-26-19-8-13(11-23)2-7-18(19)27-12-15-9-22(21-20-15)10-17(25)14-3-5-16(24)6-4-14/h2-9,11,24H,10,12H2,1H3.
What are the key properties of 4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde has a molecular weight of 367.36 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 45480033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).