1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one

C19H15ClN2O3 — CID 25019871

IUPAC1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1Cl
InChIInChI=1S/C19H15ClN2O3/c1-12(2)18(23)15-9-8-14(10-16(15)20)24-11-17-21-19(22-25-17)13-6-4-3-5-7-13/h3-10H,1,11H2,2H3
InChIKeyIFSOVBMDQPNSOG-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.73
Rot. Bonds6

About 1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one

1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (PubChem CID 25019871) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is 1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
PubChem CID25019871
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1Cl
InChIInChI=1S/C19H15ClN2O3/c1-12(2)18(23)15-9-8-14(10-16(15)20)24-11-17-21-19(22-25-17)13-6-4-3-5-7-13/h3-10H,1,11H2,2H3
InChIKeyIFSOVBMDQPNSOG-UHFFFAOYSA-N
XLogP4.73
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-Chlorophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 803562
3-(4-Chlorophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole
CID 886632
5-(2-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 892627
3-(4-Chlorophenyl)-5-(4-methoxybenzyl)-1,2,4-oxadiazole
CID 1121117
3-(4-((5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 11704026
2-Isopropoxy-3-(4-((5-phenyl-1,2,4-oxadiazol-3-yl)methoxy)phenyl)propanoic acid
CID 44316347
3-(4-((5-(3-Fluorophenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 44316348
2-Isopropoxy-3-(4-((5-o-tolyl-1,2,4-oxadiazol-3-yl)methoxy)phenyl)propanoic acid
CID 44316349
2-Isopropoxy-3-(4-((5-p-tolyl-1,2,4-oxadiazol-3-yl)methoxy)phenyl)propanoic acid
CID 44316496
2-Isopropoxy-3-(4-((5-m-tolyl-1,2,4-oxadiazol-3-yl)methoxy)phenyl)propanoic acid
CID 44316506
3-(4-((5-(4-Chlorophenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 44316521
3-(4-(2-(5-(4-Chlorophenyl)-1,2,4-oxadiazol-3-yl)ethoxy)phenyl)-2-isopropoxypropanoic acid
CID 44316628

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (CID 25019871) is 1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is IFSOVBMDQPNSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-12(2)18(23)15-9-8-14(10-16(15)20)24-11-17-21-19(22-25-17)13-6-4-3-5-7-13/h3-10H,1,11H2,2H3.
What are the key properties of 1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 354.79 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 25019871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).