4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C20H16N4O3 — CID 7768759

IUPAC4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(COc2cccc(-n3cnnn3)c2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C20H16N4O3/c25-20-9-15(18-7-13-3-1-4-14(13)8-19(18)27-20)11-26-17-6-2-5-16(10-17)24-12-21-22-23-24/h2,5-10,12H,1,3-4,11H2
InChIKeyJJYYMXHTSYNCHN-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.84
Rot. Bonds4

About 4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 7768759) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID7768759
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(COc2cccc(-n3cnnn3)c2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C20H16N4O3/c25-20-9-15(18-7-13-3-1-4-14(13)8-19(18)27-20)11-26-17-6-2-5-16(10-17)24-12-21-22-23-24/h2,5-10,12H,1,3-4,11H2
InChIKeyJJYYMXHTSYNCHN-UHFFFAOYSA-N
XLogP2.84
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.84
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-(tetrazol-1-yl)phenyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 18207272
4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55867836
1-[3-[(2,5-dimethylphenyl)methoxy]phenyl]tetrazole
CID 52891595
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
CID 2629700
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-methylbut-2-enoate
CID 16528469
1-[3-[(4-fluorophenyl)methoxy]phenyl]tetrazole
CID 1157293
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
2-[3-(tetrazol-1-yl)phenoxy]ethanamine
CID 45157260
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
CID 2627936
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]isoindole-1,3-dione
CID 4825946
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methyl-2-oxopyridine-4-carboxylate
CID 55994947
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,4,5-triethoxybenzoate
CID 16540849

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 7768759) is 4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=c1cc(COc2cccc(-n3cnnn3)c2)c2cc3c(cc2o1)CCC3.
What is the InChIKey of 4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is JJYYMXHTSYNCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-20-9-15(18-7-13-3-1-4-14(13)8-19(18)27-20)11-26-17-6-2-5-16(10-17)24-12-21-22-23-24/h2,5-10,12H,1,3-4,11H2.
What are the key properties of 4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 360.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 7768759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).