4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde

C18H15BrN2O3 — CID 59556690

IUPAC4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(C=O)cc3)n2)cc1Br
InChIInChI=1S/C18H15BrN2O3/c1-11(2)23-16-8-7-14(9-15(16)19)17-20-18(24-21-17)13-5-3-12(10-22)4-6-13/h3-11H,1-2H3
InChIKeyIYKHFWAMZFJJPH-UHFFFAOYSA-N
MW387.23 g/mol
LogP4.77
Rot. Bonds5

About 4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde

4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde (PubChem CID 59556690) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is 4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde
PubChem CID59556690
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(C=O)cc3)n2)cc1Br
InChIInChI=1S/C18H15BrN2O3/c1-11(2)23-16-8-7-14(9-15(16)19)17-20-18(24-21-17)13-5-3-12(10-22)4-6-13/h3-11H,1-2H3
InChIKeyIYKHFWAMZFJJPH-UHFFFAOYSA-N
XLogP4.77
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.77
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

3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 18446972
methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate
CID 67231102
(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal
CID 58404416
4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 18446970
4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 71094219
5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 66614989
2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid
CID 67231800
3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde
CID 170163477
5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 169192900
4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 90355929
5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 141206756

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde?
The IUPAC name of 4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde (CID 59556690) is 4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde?
The canonical SMILES for 4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde is CC(C)Oc1ccc(-c2noc(-c3ccc(C=O)cc3)n2)cc1Br.
What is the InChIKey of 4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde?
The InChIKey is IYKHFWAMZFJJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-11(2)23-16-8-7-14(9-15(16)19)17-20-18(24-21-17)13-5-3-12(10-22)4-6-13/h3-11H,1-2H3.
What are the key properties of 4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde?
4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde has a molecular weight of 387.23 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde is sourced from PubChem (CID 59556690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).