[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate

C22H18ClN3O5 — CID 22575500

IUPAC[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate
SMILESCCCC(=O)OCc1cnc(C)c2oc(=O)c(-c3nc(-c4ccc(Cl)cc4)no3)cc12
InChIInChI=1S/C22H18ClN3O5/c1-3-4-18(27)29-11-14-10-24-12(2)19-16(14)9-17(22(28)30-19)21-25-20(26-31-21)13-5-7-15(23)8-6-13/h5-10H,3-4,11H2,1-2H3
InChIKeyQUCXWRCLVBQOAY-UHFFFAOYSA-N
MW439.86 g/mol
LogP4.71
Rot. Bonds6

About [3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate

[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate (PubChem CID 22575500) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is [3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate.

Molecular Properties

Compound Name[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate
PubChem CID22575500
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate
SMILESCCCC(=O)OCc1cnc(C)c2oc(=O)c(-c3nc(-c4ccc(Cl)cc4)no3)cc12
InChIInChI=1S/C22H18ClN3O5/c1-3-4-18(27)29-11-14-10-24-12(2)19-16(14)9-17(22(28)30-19)21-25-20(26-31-21)13-5-7-15(23)8-6-13/h5-10H,3-4,11H2,1-2H3
InChIKeyQUCXWRCLVBQOAY-UHFFFAOYSA-N
XLogP4.71
TPSA108.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate
CID 22424590
[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate
CID 22424675
[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl 2-methylpropanoate
CID 46350385
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one
CID 20904250
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-methylphenoxy)propanoate
CID 8521965
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
CID 20904206
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8536785
3-(4-chlorophenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole
CID 99963017
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one
CID 22424784
2-[4-bromo-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetic acid
CID 11575105
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one
CID 20904234
[2-(trifluoromethyl)phenyl]methyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34420566

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate?
The IUPAC name of [3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate (CID 22575500) is [3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate.
What is the SMILES notation for [3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate?
The canonical SMILES for [3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate is CCCC(=O)OCc1cnc(C)c2oc(=O)c(-c3nc(-c4ccc(Cl)cc4)no3)cc12.
What is the InChIKey of [3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate?
The InChIKey is QUCXWRCLVBQOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-3-4-18(27)29-11-14-10-24-12(2)19-16(14)9-17(22(28)30-19)21-25-20(26-31-21)13-5-7-15(23)8-6-13/h5-10H,3-4,11H2,1-2H3.
What are the key properties of [3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate?
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate has a molecular weight of 439.86 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate is sourced from PubChem (CID 22575500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).