3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane

C28H30Cl2N4O3 — CID 68530192

IUPAC3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane
SMILESC.Cc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1CNc1cccc(C(=O)O)c1
InChIInChI=1S/C27H26Cl2N4O3.CH4/c1-16(2)25-24(33(32-31-25)26-22(28)8-5-9-23(26)29)15-36-21-11-10-19(17(3)12-21)14-30-20-7-4-6-18(13-20)27(34)35;/h4-13,16,30H,14-15H2,1-3H3,(H,34,35);1H4
InChIKeyTVJXENONBYWVOT-UHFFFAOYSA-N
MW541.48 g/mol
LogP7.53
Rot. Bonds9

About 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane

3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane (PubChem CID 68530192) has the molecular formula C28H30Cl2N4O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane.

Molecular Properties

Compound Name3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane
PubChem CID68530192
Molecular FormulaC28H30Cl2N4O3
Molecular Weight541.48 g/mol
Exact Mass540.17
IUPAC Name3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane
SMILESC.Cc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1CNc1cccc(C(=O)O)c1
InChIInChI=1S/C27H26Cl2N4O3.CH4/c1-16(2)25-24(33(32-31-25)26-22(28)8-5-9-23(26)29)15-36-21-11-10-19(17(3)12-21)14-30-20-7-4-6-18(13-20)27(34)35;/h4-13,16,30H,14-15H2,1-3H3,(H,34,35);1H4
InChIKeyTVJXENONBYWVOT-UHFFFAOYSA-N
XLogP7.53
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862820
2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 68536383
4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid
CID 66704243
1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
CID 66704171
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
CID 68535036
5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
CID 141189707
3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid
CID 142786781
3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid
CID 67528330
[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol
CID 67529131
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid
CID 67527727
methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate
CID 68889524
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
CID 10256324

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane?
The IUPAC name of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane (CID 68530192) is 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane.
What is the SMILES notation for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane?
The canonical SMILES for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane is C.Cc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1CNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane?
The InChIKey is TVJXENONBYWVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3.CH4/c1-16(2)25-24(33(32-31-25)26-22(28)8-5-9-23(26)29)15-36-21-11-10-19(17(3)12-21)14-30-20-7-4-6-18(13-20)27(34)35;/h4-13,16,30H,14-15H2,1-3H3,(H,34,35);1H4.
What are the key properties of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane?
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane has a molecular weight of 541.48 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane is sourced from PubChem (CID 68530192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).