3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal

C22H23NO5 — CID 87705560

IUPAC3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal
SMILESCOc1ccc(-c2nc(C(CC=O)c3ccccc3OC(C)C)co2)cc1O
InChIInChI=1S/C22H23NO5/c1-14(2)28-20-7-5-4-6-17(20)16(10-11-24)18-13-27-22(23-18)15-8-9-21(26-3)19(25)12-15/h4-9,11-14,16,25H,10H2,1-3H3
InChIKeyJFBBUAZQFXHQEK-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.56
Rot. Bonds8

About 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal

3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal (PubChem CID 87705560) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal.

Molecular Properties

Compound Name3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal
PubChem CID87705560
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal
SMILESCOc1ccc(-c2nc(C(CC=O)c3ccccc3OC(C)C)co2)cc1O
InChIInChI=1S/C22H23NO5/c1-14(2)28-20-7-5-4-6-17(20)16(10-11-24)18-13-27-22(23-18)15-8-9-21(26-3)19(25)12-15/h4-9,11-14,16,25H,10H2,1-3H3
InChIKeyJFBBUAZQFXHQEK-UHFFFAOYSA-N
XLogP4.56
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal?
The IUPAC name of 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal (CID 87705560) is 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal.
What is the SMILES notation for 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal?
The canonical SMILES for 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal is COc1ccc(-c2nc(C(CC=O)c3ccccc3OC(C)C)co2)cc1O.
What is the InChIKey of 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal?
The InChIKey is JFBBUAZQFXHQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-14(2)28-20-7-5-4-6-17(20)16(10-11-24)18-13-27-22(23-18)15-8-9-21(26-3)19(25)12-15/h4-9,11-14,16,25H,10H2,1-3H3.
What are the key properties of 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal?
3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal has a molecular weight of 381.43 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-3-(2-propan-2-yloxyphenyl)propanal is sourced from PubChem (CID 87705560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).