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

C28H21Cl2N3O4 — CID 122491873

IUPAC13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)c1ccc(OCc3c(C4CC4)nnn3-c3c(Cl)cccc3Cl)cc1CC2
InChIInChI=1S/C28H21Cl2N3O4/c29-22-2-1-3-23(30)26(22)33-24(25(31-32-33)16-6-7-16)14-37-19-10-11-20-17(12-19)8-4-15-5-9-18(28(35)36)13-21(15)27(20)34/h1-3,5,9-13,16H,4,6-8,14H2,(H,35,36)
InChIKeyMYUKLYOYWGNVEN-UHFFFAOYSA-N
MW534.40 g/mol
LogP6.06
Rot. Bonds6

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

13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-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 122491873) has the molecular formula C28H21Cl2N3O4 and a molecular weight of 534.40 g/mol. Its IUPAC name is 13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-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-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
PubChem CID122491873
Molecular FormulaC28H21Cl2N3O4
Molecular Weight534.40 g/mol
Exact Mass533.09
IUPAC Name13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)c1ccc(OCc3c(C4CC4)nnn3-c3c(Cl)cccc3Cl)cc1CC2
InChIInChI=1S/C28H21Cl2N3O4/c29-22-2-1-3-23(30)26(22)33-24(25(31-32-33)16-6-7-16)14-37-19-10-11-20-17(12-19)8-4-15-5-9-18(28(35)36)13-21(15)27(20)34/h1-3,5,9-13,16H,4,6-8,14H2,(H,35,36)
InChIKeyMYUKLYOYWGNVEN-UHFFFAOYSA-N
XLogP6.06
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-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

2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid
CID 142545508
3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid
CID 134215049
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862820
4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid
CID 66704243
14-acetyl-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid
CID 12563000
2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
CID 134215033
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane
CID 68530192
3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
CID 134215062
5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 174990188
N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide
CID 59240401
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
CID 68535036
6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 175734338

Frequently Asked Questions

What is the IUPAC name of 13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-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-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid (CID 122491873) is 13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-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-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-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-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)c1ccc(OCc3c(C4CC4)nnn3-c3c(Cl)cccc3Cl)cc1CC2.
What is the InChIKey of 13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-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 MYUKLYOYWGNVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O4/c29-22-2-1-3-23(30)26(22)33-24(25(31-32-33)16-6-7-16)14-37-19-10-11-20-17(12-19)8-4-15-5-9-18(28(35)36)13-21(15)27(20)34/h1-3,5,9-13,16H,4,6-8,14H2,(H,35,36).
What are the key properties of 13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-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 534.40 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-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 122491873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).