3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid

C28H26Cl3N3O3 — CID 129120181

IUPAC3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
SMILESCC(C)C1=C(COc2ccc(C3CC3c3cccc(C(=O)O)c3)c(Cl)c2)N(c2c(Cl)cccc2Cl)NN1
InChIInChI=1S/C28H26Cl3N3O3/c1-15(2)26-25(34(33-32-26)27-22(29)7-4-8-23(27)30)14-37-18-9-10-19(24(31)12-18)21-13-20(21)16-5-3-6-17(11-16)28(35)36/h3-12,15,20-21,32-33H,13-14H2,1-2H3,(H,35,36)
InChIKeyWODOPESGCLJROK-UHFFFAOYSA-N
MW558.89 g/mol
LogP7.39
Rot. Bonds8

About 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid

3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 129120181) has the molecular formula C28H26Cl3N3O3 and a molecular weight of 558.89 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
PubChem CID129120181
Molecular FormulaC28H26Cl3N3O3
Molecular Weight558.89 g/mol
Exact Mass557.10
IUPAC Name3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
SMILESCC(C)C1=C(COc2ccc(C3CC3c3cccc(C(=O)O)c3)c(Cl)c2)N(c2c(Cl)cccc2Cl)NN1
InChIInChI=1S/C28H26Cl3N3O3/c1-15(2)26-25(34(33-32-26)27-22(29)7-4-8-23(27)30)14-37-18-9-10-19(24(31)12-18)21-13-20(21)16-5-3-6-17(11-16)28(35)36/h3-12,15,20-21,32-33H,13-14H2,1-2H3,(H,35,36)
InChIKeyWODOPESGCLJROK-UHFFFAOYSA-N
XLogP7.39
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The IUPAC name of 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (CID 129120181) is 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is CC(C)C1=C(COc2ccc(C3CC3c3cccc(C(=O)O)c3)c(Cl)c2)N(c2c(Cl)cccc2Cl)NN1.
What is the InChIKey of 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The InChIKey is WODOPESGCLJROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl3N3O3/c1-15(2)26-25(34(33-32-26)27-22(29)7-4-8-23(27)30)14-37-18-9-10-19(24(31)12-18)21-13-20(21)16-5-3-6-17(11-16)28(35)36/h3-12,15,20-21,32-33H,13-14H2,1-2H3,(H,35,36).
What are the key properties of 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 558.89 g/mol, XLogP of 7.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 129120181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).