13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid

C28H23Cl2N3O4 — CID 122491793

IUPAC13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CCc1ccc(C(=O)O)cc1C2=O
InChIInChI=1S/C28H23Cl2N3O4/c1-15(2)25-24(33(32-31-25)26-22(29)4-3-5-23(26)30)14-37-19-10-11-20-17(12-19)8-6-16-7-9-18(28(35)36)13-21(16)27(20)34/h3-5,7,9-13,15H,6,8,14H2,1-2H3,(H,35,36)
InChIKeyOVSYLHPLZZTPPK-UHFFFAOYSA-N
MW536.42 g/mol
LogP6.30
Rot. Bonds6

About 13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid

13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid (PubChem CID 122491793) has the molecular formula C28H23Cl2N3O4 and a molecular weight of 536.42 g/mol. Its IUPAC name is 13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
PubChem CID122491793
Molecular FormulaC28H23Cl2N3O4
Molecular Weight536.42 g/mol
Exact Mass535.11
IUPAC Name13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CCc1ccc(C(=O)O)cc1C2=O
InChIInChI=1S/C28H23Cl2N3O4/c1-15(2)25-24(33(32-31-25)26-22(29)4-3-5-23(26)30)14-37-19-10-11-20-17(12-19)8-6-16-7-9-18(28(35)36)13-21(16)27(20)34/h3-5,7,9-13,15H,6,8,14H2,1-2H3,(H,35,36)
InChIKeyOVSYLHPLZZTPPK-UHFFFAOYSA-N
XLogP6.30
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid with MolForge

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Related Compounds

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 57652736
4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 23624289
4-[({4-[3-(2,6-dichlorophenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methylphenyl}-methylamino)-methyl]-2-methyl-benzoic Acid
CID 24862741
Methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate
CID 66704210
4-[({4-[3-(2,6-dichlorophenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methylphenyl}-methylamino)-methyl]-2-methyl-benzoic acid methyl ester
CID 66704211
1-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone
CID 66704259
3-[[[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 66704306
4-[2-Chloro-4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid
CID 68529772
4-[2-Methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
CID 68529784
3-[1-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid
CID 68529984
4-[4-[[3-(2,6-Dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
CID 68530024
4-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
CID 68530253

Frequently Asked Questions

What is the IUPAC name of 13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
The IUPAC name of 13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid (CID 122491793) is 13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid.
What is the SMILES notation for 13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
The canonical SMILES for 13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid is CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CCc1ccc(C(=O)O)cc1C2=O.
What is the InChIKey of 13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
The InChIKey is OVSYLHPLZZTPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O4/c1-15(2)25-24(33(32-31-25)26-22(29)4-3-5-23(26)30)14-37-19-10-11-20-17(12-19)8-6-16-7-9-18(28(35)36)13-21(16)27(20)34/h3-5,7,9-13,15H,6,8,14H2,1-2H3,(H,35,36).
What are the key properties of 13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid has a molecular weight of 536.42 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid is sourced from PubChem (CID 122491793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).