3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one

C20H20ClFN2O5 — CID 172836087

IUPAC3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one
SMILESCOc1ccc(CCCCOc2nn(-c3ccc(Cl)cc3F)c(=O)o2)cc1OC
InChIInChI=1S/C20H20ClFN2O5/c1-26-17-9-6-13(11-18(17)27-2)5-3-4-10-28-19-23-24(20(25)29-19)16-8-7-14(21)12-15(16)22/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyWEAYWTGGMBHBBL-UHFFFAOYSA-N
MW422.84 g/mol
LogP4.04
Rot. Bonds9

About 3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one

3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one (PubChem CID 172836087) has the molecular formula C20H20ClFN2O5 and a molecular weight of 422.84 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one
PubChem CID172836087
Molecular FormulaC20H20ClFN2O5
Molecular Weight422.84 g/mol
Exact Mass422.10
IUPAC Name3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one
SMILESCOc1ccc(CCCCOc2nn(-c3ccc(Cl)cc3F)c(=O)o2)cc1OC
InChIInChI=1S/C20H20ClFN2O5/c1-26-17-9-6-13(11-18(17)27-2)5-3-4-10-28-19-23-24(20(25)29-19)16-8-7-14(21)12-15(16)22/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyWEAYWTGGMBHBBL-UHFFFAOYSA-N
XLogP4.04
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-methoxyphenyl)-5-methyl-1,3,4-oxadiazol-2-one
CID 10562062
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
5-ethoxy-3-(2-methoxyphenyl)-1,3,4-oxadiazol-2-one
CID 67328478
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
5-(4-fluoro-3-methoxyphenyl)pentanal
CID 147282830
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
N-[3-(4-chlorophenyl)propyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine
CID 44522466
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
CID 170867447
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one (CID 172836087) is 3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one is COc1ccc(CCCCOc2nn(-c3ccc(Cl)cc3F)c(=O)o2)cc1OC.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one?
The InChIKey is WEAYWTGGMBHBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O5/c1-26-17-9-6-13(11-18(17)27-2)5-3-4-10-28-19-23-24(20(25)29-19)16-8-7-14(21)12-15(16)22/h6-9,11-12H,3-5,10H2,1-2H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one?
3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one has a molecular weight of 422.84 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 172836087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).