3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

C21H21ClN2O4 — CID 172853603

IUPAC3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(C4OCCO4)cc3Cl)no2)ccc1OC(C)C
InChIInChI=1S/C21H21ClN2O4/c1-12(2)27-18-7-5-14(10-13(18)3)20-23-19(24-28-20)16-6-4-15(11-17(16)22)21-25-8-9-26-21/h4-7,10-12,21H,8-9H2,1-3H3
InChIKeyYKANOOSEGAHLPE-UHFFFAOYSA-N
MW400.86 g/mol
LogP5.20
Rot. Bonds5

About 3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (PubChem CID 172853603) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
PubChem CID172853603
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(C4OCCO4)cc3Cl)no2)ccc1OC(C)C
InChIInChI=1S/C21H21ClN2O4/c1-12(2)27-18-7-5-14(10-13(18)3)20-23-19(24-28-20)16-6-4-15(11-17(16)22)21-25-8-9-26-21/h4-7,10-12,21H,8-9H2,1-3H3
InChIKeyYKANOOSEGAHLPE-UHFFFAOYSA-N
XLogP5.20
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.86
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 11646599
5-(3-chloro-4-propan-2-yloxyphenyl)-3-(1H-indol-4-yl)-1,2,4-oxadiazole
CID 141211740
[3-[[3-chloro-4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutyl] formate
CID 175262724
2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane
CID 142891086
[3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride
CID 175171985
3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 59556739
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal
CID 88568078
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate
CID 90801695
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284662

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (CID 172853603) is 3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(C4OCCO4)cc3Cl)no2)ccc1OC(C)C.
What is the InChIKey of 3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The InChIKey is YKANOOSEGAHLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-12(2)27-18-7-5-14(10-13(18)3)20-23-19(24-28-20)16-6-4-15(11-17(16)22)21-25-8-9-26-21/h4-7,10-12,21H,8-9H2,1-3H3.
What are the key properties of 3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole has a molecular weight of 400.86 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 172853603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).