7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one

C19H15BrN2O5 — CID 29357253

IUPAC7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one
SMILESCC(C)c1cc(=O)oc2cc(OCc3nnc(-c4ccc(Br)o4)o3)ccc12
InChIInChI=1S/C19H15BrN2O5/c1-10(2)13-8-18(23)26-15-7-11(3-4-12(13)15)24-9-17-21-22-19(27-17)14-5-6-16(20)25-14/h3-8,10H,9H2,1-2H3
InChIKeyRTDZJCQDIMHZMI-UHFFFAOYSA-N
MW431.24 g/mol
LogP4.90
Rot. Bonds5

About 7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one

7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one (PubChem CID 29357253) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is 7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one
PubChem CID29357253
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Name7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one
SMILESCC(C)c1cc(=O)oc2cc(OCc3nnc(-c4ccc(Br)o4)o3)ccc12
InChIInChI=1S/C19H15BrN2O5/c1-10(2)13-8-18(23)26-15-7-11(3-4-12(13)15)24-9-17-21-22-19(27-17)14-5-6-16(20)25-14/h3-8,10H,9H2,1-2H3
InChIKeyRTDZJCQDIMHZMI-UHFFFAOYSA-N
XLogP4.90
TPSA91.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline
CID 61026556
methyl 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]benzoate
CID 16545573
4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
CID 38829443
methyl 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]benzoate
CID 112788001
ethyl 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]benzoate
CID 112787993
7-[(3-fluoro-4-methoxyphenyl)methoxy]-4-propan-2-ylchromen-2-one
CID 112788248
N-(3-bromophenyl)-2-(2-oxo-4-propan-2-ylchromen-7-yl)oxyacetamide
CID 7700484
3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-cyclopropylbenzamide
CID 112844134
2-(2-oxo-4-propan-2-ylchromen-7-yl)oxy-N-phenylacetamide
CID 7700509
N-[2,6-di(propan-2-yl)phenyl]-2-(2-oxo-4-propan-2-ylchromen-7-yl)oxyacetamide
CID 29433605
2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole
CID 38878592
(2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate
CID 56549319

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one?
The IUPAC name of 7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one (CID 29357253) is 7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one.
What is the SMILES notation for 7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one?
The canonical SMILES for 7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one is CC(C)c1cc(=O)oc2cc(OCc3nnc(-c4ccc(Br)o4)o3)ccc12.
What is the InChIKey of 7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one?
The InChIKey is RTDZJCQDIMHZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c1-10(2)13-8-18(23)26-15-7-11(3-4-12(13)15)24-9-17-21-22-19(27-17)14-5-6-16(20)25-14/h3-8,10H,9H2,1-2H3.
What are the key properties of 7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one?
7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one has a molecular weight of 431.24 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one is sourced from PubChem (CID 29357253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).