3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde

C15H15NO4 — CID 16752230

IUPAC3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde
SMILESCOc1ccc(-n2c3c(oc2=O)CC(C=O)CC3)cc1
InChIInChI=1S/C15H15NO4/c1-19-12-5-3-11(4-6-12)16-13-7-2-10(9-17)8-14(13)20-15(16)18/h3-6,9-10H,2,7-8H2,1H3
InChIKeyJMAVEMJHMSLCPG-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.74
Rot. Bonds3

About 3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde

3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde (PubChem CID 16752230) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde
PubChem CID16752230
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde
SMILESCOc1ccc(-n2c3c(oc2=O)CC(C=O)CC3)cc1
InChIInChI=1S/C15H15NO4/c1-19-12-5-3-11(4-6-12)16-13-7-2-10(9-17)8-14(13)20-15(16)18/h3-6,9-10H,2,7-8H2,1H3
InChIKeyJMAVEMJHMSLCPG-UHFFFAOYSA-N
XLogP1.74
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R,8R)-8-ethyl-3-(4-methoxyphenyl)-5,7-dimethyl-4,5,7,8-tetrahydrocyclohepta[d][1,3]oxazole-2,6-dione
CID 122383311
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde
CID 123749070
5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
CID 135928004
(1R,5R)-8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 98116144
7-methoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 18918770
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699
1,5-bis(4-methoxyphenyl)piperidin-2-one
CID 153340032
(2R)-6-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 98053581
3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 84777227
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
2-(4-methoxyphenyl)oxolane-3-carbaldehyde
CID 2763136

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde?
The IUPAC name of 3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde (CID 16752230) is 3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde?
The canonical SMILES for 3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde is COc1ccc(-n2c3c(oc2=O)CC(C=O)CC3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde?
The InChIKey is JMAVEMJHMSLCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-19-12-5-3-11(4-6-12)16-13-7-2-10(9-17)8-14(13)20-15(16)18/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde?
3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde has a molecular weight of 273.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 16752230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).