1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate

C21H17ClN2O4 — CID 18225242

IUPAC1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate
SMILESCc1cccc(-c2nnc(C(C)OC(=O)C3=Cc4cc(Cl)ccc4OC3)o2)c1
InChIInChI=1S/C21H17ClN2O4/c1-12-4-3-5-14(8-12)20-24-23-19(28-20)13(2)27-21(25)16-9-15-10-17(22)6-7-18(15)26-11-16/h3-10,13H,11H2,1-2H3
InChIKeyOYHNQQXGLAJGOJ-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.78
Rot. Bonds4

About 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate

1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate (PubChem CID 18225242) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate
PubChem CID18225242
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate
SMILESCc1cccc(-c2nnc(C(C)OC(=O)C3=Cc4cc(Cl)ccc4OC3)o2)c1
InChIInChI=1S/C21H17ClN2O4/c1-12-4-3-5-14(8-12)20-24-23-19(28-20)13(2)27-21(25)16-9-15-10-17(22)6-7-18(15)26-11-16/h3-10,13H,11H2,1-2H3
InChIKeyOYHNQQXGLAJGOJ-UHFFFAOYSA-N
XLogP4.78
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443843
[(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] acetate
CID 44605913
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate
CID 18199257
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate
CID 18169520
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443951
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
2-[(1S)-1-(2,5-dichlorophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7997692
[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate
CID 51934617
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 18092376
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18207243
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate (CID 18225242) is 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate is Cc1cccc(-c2nnc(C(C)OC(=O)C3=Cc4cc(Cl)ccc4OC3)o2)c1.
What is the InChIKey of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is OYHNQQXGLAJGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-12-4-3-5-14(8-12)20-24-23-19(28-20)13(2)27-21(25)16-9-15-10-17(22)6-7-18(15)26-11-16/h3-10,13H,11H2,1-2H3.
What are the key properties of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate?
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 396.83 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 18225242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).