3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene]

C22H21N3O2 — CID 155569348

IUPAC3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene]
SMILESCOc1ccc(-n2nnc3c2CCC2(C=Cc4cc(C)ccc4O2)C3)cc1
InChIInChI=1S/C22H21N3O2/c1-15-3-8-21-16(13-15)9-11-22(27-21)12-10-20-19(14-22)23-24-25(20)17-4-6-18(26-2)7-5-17/h3-9,11,13H,10,12,14H2,1-2H3
InChIKeyAGRMOPPJNDZTMJ-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.92
Rot. Bonds2

About 3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene]

3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene] (PubChem CID 155569348) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene].

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene]
PubChem CID155569348
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene]
SMILESCOc1ccc(-n2nnc3c2CCC2(C=Cc4cc(C)ccc4O2)C3)cc1
InChIInChI=1S/C22H21N3O2/c1-15-3-8-21-16(13-15)9-11-22(27-21)12-10-20-19(14-22)23-24-25(20)17-4-6-18(26-2)7-5-17/h3-9,11,13H,10,12,14H2,1-2H3
InChIKeyAGRMOPPJNDZTMJ-UHFFFAOYSA-N
XLogP3.92
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene]?
The IUPAC name of 3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene] (CID 155569348) is 3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene].
What is the SMILES notation for 3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene]?
The canonical SMILES for 3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene] is COc1ccc(-n2nnc3c2CCC2(C=Cc4cc(C)ccc4O2)C3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene]?
The InChIKey is AGRMOPPJNDZTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-15-3-8-21-16(13-15)9-11-22(27-21)12-10-20-19(14-22)23-24-25(20)17-4-6-18(26-2)7-5-17/h3-9,11,13H,10,12,14H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene]?
3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene] has a molecular weight of 359.43 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6'-methylspiro[5,7-dihydro-4H-benzotriazole-6,2'-chromene] is sourced from PubChem (CID 155569348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).