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

C35H39N3O7 — CID 132565261

IUPAC9-[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
SMILESCOc1ccccc1-n1cc(COc2c(OC)cc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2OC)nn1
InChIInChI=1S/C35H39N3O7/c1-34(2)14-23(39)31-28(16-34)45-29-17-35(3,4)15-24(40)32(29)30(31)20-12-26(42-6)33(27(13-20)43-7)44-19-21-18-38(37-36-21)22-10-8-9-11-25(22)41-5/h8-13,18,30H,14-17,19H2,1-7H3
InChIKeyWBEYUGXEKTXDAZ-UHFFFAOYSA-N
MW613.71 g/mol
LogP6.27
Rot. Bonds8

About 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

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 (PubChem CID 132565261) has the molecular formula C35H39N3O7 and a molecular weight of 613.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID132565261
Molecular FormulaC35H39N3O7
Molecular Weight613.71 g/mol
Exact Mass613.28
IUPAC Name9-[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
SMILESCOc1ccccc1-n1cc(COc2c(OC)cc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2OC)nn1
InChIInChI=1S/C35H39N3O7/c1-34(2)14-23(39)31-28(16-34)45-29-17-35(3,4)15-24(40)32(29)30(31)20-12-26(42-6)33(27(13-20)43-7)44-19-21-18-38(37-36-21)22-10-8-9-11-25(22)41-5/h8-13,18,30H,14-17,19H2,1-7H3
InChIKeyWBEYUGXEKTXDAZ-UHFFFAOYSA-N
XLogP6.27
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 5133893
9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 3111503
9-(3-bromo-4,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1116006
9-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2271198
9-(3-bromo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2272007
[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate
CID 134107982
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1034970
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1102746
[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-methoxybenzoate
CID 3996936
9-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126076508

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1-n1cc(COc2c(OC)cc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2OC)nn1.
What is the InChIKey of 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?
The InChIKey is WBEYUGXEKTXDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O7/c1-34(2)14-23(39)31-28(16-34)45-29-17-35(3,4)15-24(40)32(29)30(31)20-12-26(42-6)33(27(13-20)43-7)44-19-21-18-38(37-36-21)22-10-8-9-11-25(22)41-5/h8-13,18,30H,14-17,19H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 613.71 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132565261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).