(3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one

C20H13FN4O2 — CID 70431710

IUPAC(3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one
SMILESO=c1c2c(oc3ccc(-c4nn[nH]n4)cc13)/C(=C/c1ccc(F)cc1)CC2
InChIInChI=1S/C20H13FN4O2/c21-14-5-1-11(2-6-14)9-12-3-7-15-18(26)16-10-13(20-22-24-25-23-20)4-8-17(16)27-19(12)15/h1-2,4-6,8-10H,3,7H2,(H,22,23,24,25)/b12-9+
InChIKeyRQYADJSNWFDXLI-FMIVXFBMSA-N
MW360.35 g/mol
LogP3.60
Rot. Bonds2

About (3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one

(3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one (PubChem CID 70431710) has the molecular formula C20H13FN4O2 and a molecular weight of 360.35 g/mol. Its IUPAC name is (3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one.

Molecular Properties

Compound Name(3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one
PubChem CID70431710
Molecular FormulaC20H13FN4O2
Molecular Weight360.35 g/mol
Exact Mass360.10
IUPAC Name(3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one
SMILESO=c1c2c(oc3ccc(-c4nn[nH]n4)cc13)/C(=C/c1ccc(F)cc1)CC2
InChIInChI=1S/C20H13FN4O2/c21-14-5-1-11(2-6-14)9-12-3-7-15-18(26)16-10-13(20-22-24-25-23-20)4-8-17(16)27-19(12)15/h1-2,4-6,8-10H,3,7H2,(H,22,23,24,25)/b12-9+
InChIKeyRQYADJSNWFDXLI-FMIVXFBMSA-N
XLogP3.60
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1h-Tetrazol-5-Yl)phenyl]-4h-Chromen-4-One
CID 46742374
1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
CID 131955090
2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one
CID 44531241
(2Z)-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155524058
(2Z)-2-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155529239
(2Z)-3-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155538039
(2Z)-2-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155541447
6-methyl-3-(2H-tetrazol-5-yl)chromen-4-one
CID 902208
4H-1-Benzopyran-4-one, 6-methyl-2-(1H-tetrazol-5-yl)-
CID 214619
Men91507
CID 10322977
6-Ethyl-3-(1H-tetrazol-5-yl)chromone
CID 170896
2-phenyl-6-(2H-tetrazol-5-yl)chromen-4-one
CID 2817492

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one?
The IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one (CID 70431710) is (3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one.
What is the SMILES notation for (3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one?
The canonical SMILES for (3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one is O=c1c2c(oc3ccc(-c4nn[nH]n4)cc13)/C(=C/c1ccc(F)cc1)CC2.
What is the InChIKey of (3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one?
The InChIKey is RQYADJSNWFDXLI-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H13FN4O2/c21-14-5-1-11(2-6-14)9-12-3-7-15-18(26)16-10-13(20-22-24-25-23-20)4-8-17(16)27-19(12)15/h1-2,4-6,8-10H,3,7H2,(H,22,23,24,25)/b12-9+.
What are the key properties of (3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one?
(3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one has a molecular weight of 360.35 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-fluorophenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one is sourced from PubChem (CID 70431710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).