2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde

C14H17NO3 — CID 12701133

IUPAC2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde
SMILESCOc1c(CC=O)cccc1C1=NC(C)(C)CO1
InChIInChI=1S/C14H17NO3/c1-14(2)9-18-13(15-14)11-6-4-5-10(7-8-16)12(11)17-3/h4-6,8H,7,9H2,1-3H3
InChIKeyNLWLSAIWQUOATB-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.99
Rot. Bonds4

About 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde

2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde (PubChem CID 12701133) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde
PubChem CID12701133
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde
SMILESCOc1c(CC=O)cccc1C1=NC(C)(C)CO1
InChIInChI=1S/C14H17NO3/c1-14(2)9-18-13(15-14)11-6-4-5-10(7-8-16)12(11)17-3/h4-6,8H,7,9H2,1-3H3
InChIKeyNLWLSAIWQUOATB-UHFFFAOYSA-N
XLogP1.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-2-naphthalen-1-yl-5H-1,3-oxazole
CID 4299365
2-(1-methoxynaphthalen-2-yl)-4,4-dimethyl-5H-1,3-oxazole;hydrochloride
CID 21275658
methyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methoxybenzoate
CID 131843851
2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 23043950
2-[2-(2,3-dimethoxyphenyl)phenyl]acetaldehyde
CID 87722000
4,4-dimethyl-2-(1-naphthalen-1-ylnaphthalen-2-yl)-5H-1,3-oxazole
CID 11810281
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)aniline
CID 10583839
2-(5-chloro-2,3-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 14665480
2-(2-butyl-3-methylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 14197394
2-(2,3-difluoro-4,5-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 10890971
2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron
CID 177499917
tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate
CID 10950722

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde?
The IUPAC name of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde (CID 12701133) is 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde.
What is the SMILES notation for 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde?
The canonical SMILES for 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde is COc1c(CC=O)cccc1C1=NC(C)(C)CO1.
What is the InChIKey of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde?
The InChIKey is NLWLSAIWQUOATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2)9-18-13(15-14)11-6-4-5-10(7-8-16)12(11)17-3/h4-6,8H,7,9H2,1-3H3.
What are the key properties of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde?
2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde has a molecular weight of 247.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde is sourced from PubChem (CID 12701133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).