4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one

C19H13N3O6 — CID 46685912

IUPAC4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nc(-c4cccc([N+](=O)[O-])c4)no3)ccc12
InChIInChI=1S/C19H13N3O6/c1-11-7-18(23)27-16-9-14(5-6-15(11)16)26-10-17-20-19(21-28-17)12-3-2-4-13(8-12)22(24)25/h2-9H,10H2,1H3
InChIKeyZFKPVHWDDLKZFL-UHFFFAOYSA-N
MW379.33 g/mol
LogP3.64
Rot. Bonds5

About 4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one

4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one (PubChem CID 46685912) has the molecular formula C19H13N3O6 and a molecular weight of 379.33 g/mol. Its IUPAC name is 4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one
PubChem CID46685912
Molecular FormulaC19H13N3O6
Molecular Weight379.33 g/mol
Exact Mass379.08
IUPAC Name4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nc(-c4cccc([N+](=O)[O-])c4)no3)ccc12
InChIInChI=1S/C19H13N3O6/c1-11-7-18(23)27-16-9-14(5-6-15(11)16)26-10-17-20-19(21-28-17)12-3-2-4-13(8-12)22(24)25/h2-9H,10H2,1H3
InChIKeyZFKPVHWDDLKZFL-UHFFFAOYSA-N
XLogP3.64
TPSA121.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 9137817
7-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 9137818
7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 166375581
6-chloro-7-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 30559627
7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 18083177
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
4-methyl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]chromen-2-one
CID 164886608
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
7-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-propylchromen-2-one
CID 9353949
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
5-[(3,4-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 807858

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one (CID 46685912) is 4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3nc(-c4cccc([N+](=O)[O-])c4)no3)ccc12.
What is the InChIKey of 4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one?
The InChIKey is ZFKPVHWDDLKZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O6/c1-11-7-18(23)27-16-9-14(5-6-15(11)16)26-10-17-20-19(21-28-17)12-3-2-4-13(8-12)22(24)25/h2-9H,10H2,1H3.
What are the key properties of 4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one?
4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one has a molecular weight of 379.33 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one is sourced from PubChem (CID 46685912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).