(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate

C20H14N2O5 — CID 8729661

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCc3nnc(-c4ccccc4)o3)cc(=O)c2c1
InChIInChI=1S/C20H14N2O5/c1-12-7-8-16-14(9-12)15(23)10-17(26-16)20(24)25-11-18-21-22-19(27-18)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyYRCGTHXJMXKWHK-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.51
Rot. Bonds4

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 8729661) has the molecular formula C20H14N2O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
PubChem CID8729661
Molecular FormulaC20H14N2O5
Molecular Weight362.34 g/mol
Exact Mass362.09
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCc3nnc(-c4ccccc4)o3)cc(=O)c2c1
InChIInChI=1S/C20H14N2O5/c1-12-7-8-16-14(9-12)15(23)10-17(26-16)20(24)25-11-18-21-22-19(27-18)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyYRCGTHXJMXKWHK-UHFFFAOYSA-N
XLogP3.51
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802
(4-carbamoylphenyl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 27190530
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl furan-2-carboxylate
CID 2081182
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
(2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 8730847
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 2669364
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985549
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788533
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2640045
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate
CID 8845155
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853413

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate (CID 8729661) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate is Cc1ccc2oc(C(=O)OCc3nnc(-c4ccccc4)o3)cc(=O)c2c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is YRCGTHXJMXKWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5/c1-12-7-8-16-14(9-12)15(23)10-17(26-16)20(24)25-11-18-21-22-19(27-18)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 362.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8729661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).