3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal

C22H19ClN2O4 — CID 88568078

IUPAC3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(CCC=O)c4occc34)no2)cc1Cl
InChIInChI=1S/C22H19ClN2O4/c1-13(2)28-19-8-6-15(12-18(19)23)22-24-21(25-29-22)17-7-5-14(4-3-10-26)20-16(17)9-11-27-20/h5-13H,3-4H2,1-2H3
InChIKeyKVHLEQVZRFYDDY-UHFFFAOYSA-N
MW410.86 g/mol
LogP5.72
Rot. Bonds7

About 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal

3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal (PubChem CID 88568078) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal.

Molecular Properties

Compound Name3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal
PubChem CID88568078
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(CCC=O)c4occc34)no2)cc1Cl
InChIInChI=1S/C22H19ClN2O4/c1-13(2)28-19-8-6-15(12-18(19)23)22-24-21(25-29-22)17-7-5-14(4-3-10-26)20-16(17)9-11-27-20/h5-13H,3-4H2,1-2H3
InChIKeyKVHLEQVZRFYDDY-UHFFFAOYSA-N
XLogP5.72
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.86
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate
CID 67284102
5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one
CID 68635032
5-(3-chloro-4-propan-2-yloxyphenyl)-3-(1H-indol-4-yl)-1,2,4-oxadiazole
CID 141211740
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
CID 67025228
5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid
CID 67262076
methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate
CID 67025312
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid
CID 44548575
3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
CID 154559619
ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate
CID 59146046
ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate
CID 90801695

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal?
The IUPAC name of 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal (CID 88568078) is 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal.
What is the SMILES notation for 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal?
The canonical SMILES for 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal is CC(C)Oc1ccc(-c2nc(-c3ccc(CCC=O)c4occc34)no2)cc1Cl.
What is the InChIKey of 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal?
The InChIKey is KVHLEQVZRFYDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-13(2)28-19-8-6-15(12-18(19)23)22-24-21(25-29-22)17-7-5-14(4-3-10-26)20-16(17)9-11-27-20/h5-13H,3-4H2,1-2H3.
What are the key properties of 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal?
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal has a molecular weight of 410.86 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal is sourced from PubChem (CID 88568078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).