(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C21H16N2O6 — CID 2089454

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12
InChIInChI=1S/C21H16N2O6/c1-13-9-19(24)28-17-10-15(7-8-16(13)17)26-12-20(25)27-11-18-22-23-21(29-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyBKVWKJGNLCWZBA-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.27
Rot. Bonds6

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 2089454) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID2089454
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12
InChIInChI=1S/C21H16N2O6/c1-13-9-19(24)28-17-10-15(7-8-16(13)17)26-12-20(25)27-11-18-22-23-21(29-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyBKVWKJGNLCWZBA-UHFFFAOYSA-N
XLogP3.27
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 2108229
6-Hexyl-7-hydroxy-3-(5-p-tolyl-[1,3,4]oxadiazol-2-yl)-chromen-2-one
CID 135416547
3,4-Dimethyl-7-(5-methyl-[1,3,4]oxadiazol-2-ylmethoxy)-chromen-2-one
CID 15066874
[4-(5-Phenyl-[1,3,4]oxadiazol-2-yl)-phenoxy]-acetic acid ethyl ester
CID 647355
3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2H-chromen-2-one
CID 748241
2-[(2-Naphthyloxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 1326251
7-(2-{[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethoxy)-4-methyl-2H-chromen-2-one
CID 1819938
4-Methyl-7-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]chromen-2-one
CID 1973636
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate
CID 2077923
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methylfuran-2-carboxylate
CID 2099054
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxochromene-2-carboxylate
CID 2103682
(4-Phenylmethoxyphenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methanol
CID 4567382

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 2089454) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is BKVWKJGNLCWZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-13-9-19(24)28-17-10-15(7-8-16(13)17)26-12-20(25)27-11-18-22-23-21(29-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 392.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 2089454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).