(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate

C22H17ClN2O6 — CID 46825859

IUPAC(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
SMILESCCc1cc2oc(=O)cc(COC(=O)Cn3nc(-c4ccccc4)oc3=O)c2cc1Cl
InChIInChI=1S/C22H17ClN2O6/c1-2-13-8-18-16(10-17(13)23)15(9-19(26)30-18)12-29-20(27)11-25-22(28)31-21(24-25)14-6-4-3-5-7-14/h3-10H,2,11-12H2,1H3
InChIKeyKSKOVBJQAYKRLB-UHFFFAOYSA-N
MW440.84 g/mol
LogP3.57
Rot. Bonds6

About (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate

(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate (PubChem CID 46825859) has the molecular formula C22H17ClN2O6 and a molecular weight of 440.84 g/mol. Its IUPAC name is (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate.

Molecular Properties

Compound Name(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
PubChem CID46825859
Molecular FormulaC22H17ClN2O6
Molecular Weight440.84 g/mol
Exact Mass440.08
IUPAC Name(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
SMILESCCc1cc2oc(=O)cc(COC(=O)Cn3nc(-c4ccccc4)oc3=O)c2cc1Cl
InChIInChI=1S/C22H17ClN2O6/c1-2-13-8-18-16(10-17(13)23)15(9-19(26)30-18)12-29-20(27)11-25-22(28)31-21(24-25)14-6-4-3-5-7-14/h3-10H,2,11-12H2,1H3
InChIKeyKSKOVBJQAYKRLB-UHFFFAOYSA-N
XLogP3.57
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 51259430
phenacyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7578667
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate
CID 39967300
(6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate
CID 132569964
(4-carbamoylphenyl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 26968408
[2-(dimethylamino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835595
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7577738
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971216
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835589
[2-(azocan-1-yl)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8632865
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7721650

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The IUPAC name of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate (CID 46825859) is (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate.
What is the SMILES notation for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The canonical SMILES for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate is CCc1cc2oc(=O)cc(COC(=O)Cn3nc(-c4ccccc4)oc3=O)c2cc1Cl.
What is the InChIKey of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The InChIKey is KSKOVBJQAYKRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O6/c1-2-13-8-18-16(10-17(13)23)15(9-19(26)30-18)12-29-20(27)11-25-22(28)31-21(24-25)14-6-4-3-5-7-14/h3-10H,2,11-12H2,1H3.
What are the key properties of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate has a molecular weight of 440.84 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate is sourced from PubChem (CID 46825859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).