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

C22H18N4O4 — CID 54231308

IUPAC3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one
SMILESCOc1ccc(OC)c(C=C2CCc3c2oc2ccc(-c4nn[nH]n4)cc2c3=O)c1
InChIInChI=1S/C22H18N4O4/c1-28-15-5-8-18(29-2)14(10-15)9-12-3-6-16-20(27)17-11-13(22-23-25-26-24-22)4-7-19(17)30-21(12)16/h4-5,7-11H,3,6H2,1-2H3,(H,23,24,25,26)
InChIKeyQJLLVBOPEIMRGH-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.48
Rot. Bonds4

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

3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one (PubChem CID 54231308) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one
PubChem CID54231308
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one
SMILESCOc1ccc(OC)c(C=C2CCc3c2oc2ccc(-c4nn[nH]n4)cc2c3=O)c1
InChIInChI=1S/C22H18N4O4/c1-28-15-5-8-18(29-2)14(10-15)9-12-3-6-16-20(27)17-11-13(22-23-25-26-24-22)4-7-19(17)30-21(12)16/h4-5,7-11H,3,6H2,1-2H3,(H,23,24,25,26)
InChIKeyQJLLVBOPEIMRGH-UHFFFAOYSA-N
XLogP3.48
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one (CID 54231308) is 3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one is COc1ccc(OC)c(C=C2CCc3c2oc2ccc(-c4nn[nH]n4)cc2c3=O)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one?
The InChIKey is QJLLVBOPEIMRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-28-15-5-8-18(29-2)14(10-15)9-12-3-6-16-20(27)17-11-13(22-23-25-26-24-22)4-7-19(17)30-21(12)16/h4-5,7-11H,3,6H2,1-2H3,(H,23,24,25,26).
What are the key properties of 3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one?
3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one has a molecular weight of 402.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)methylidene]-7-(2H-tetrazol-5-yl)-1,2-dihydrocyclopenta[b]chromen-9-one is sourced from PubChem (CID 54231308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).