9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C33H35N3O5 — CID 132565252

IUPAC9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCOc1ccccc1-n1cc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)nn1
InChIInChI=1S/C33H35N3O5/c1-32(2)14-24(37)30-27(16-32)41-28-17-33(3,4)15-25(38)31(28)29(30)20-10-12-22(13-11-20)40-19-21-18-36(35-34-21)23-8-6-7-9-26(23)39-5/h6-13,18,29H,14-17,19H2,1-5H3
InChIKeyTWFXTNLTPZLJDL-UHFFFAOYSA-N
MW553.66 g/mol
LogP6.26
Rot. Bonds6

About 9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 132565252) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID132565252
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCOc1ccccc1-n1cc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)nn1
InChIInChI=1S/C33H35N3O5/c1-32(2)14-24(37)30-27(16-32)41-28-17-33(3,4)15-25(38)31(28)29(30)20-10-12-22(13-11-20)40-19-21-18-36(35-34-21)23-8-6-7-9-26(23)39-5/h6-13,18,29H,14-17,19H2,1-5H3
InChIKeyTWFXTNLTPZLJDL-UHFFFAOYSA-N
XLogP6.26
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[3,5-dimethoxy-4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 132565261
3,3,6,6-tetramethyl-9-[4-[(3-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2297178
9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126094316
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
2-amino-4-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4574177
10-(2-methoxyphenyl)-9-[4-[10-(2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 53232693
9-[3,5-dimethoxy-4-[[2,4,5-tris[[2,6-dimethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 122374577
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2-methoxyphenyl)triazole
CID 162656317
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991
(9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2016122
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237

Frequently Asked Questions

What is the IUPAC name of 9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 132565252) is 9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is COc1ccccc1-n1cc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)nn1.
What is the InChIKey of 9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is TWFXTNLTPZLJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-32(2)14-24(37)30-27(16-32)41-28-17-33(3,4)15-25(38)31(28)29(30)20-10-12-22(13-11-20)40-19-21-18-36(35-34-21)23-8-6-7-9-26(23)39-5/h6-13,18,29H,14-17,19H2,1-5H3.
What are the key properties of 9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 553.66 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 132565252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).