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

C28H26Cl3N3O3 — CID 123650260

IUPAC4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
SMILESCC(C)N1N=NC(c2c(Cl)cccc2Cl)C1COc1ccc(C2CC2c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C28H26Cl3N3O3/c1-15(2)34-25(27(32-33-34)26-22(29)4-3-5-23(26)30)14-37-18-10-11-19(24(31)12-18)21-13-20(21)16-6-8-17(9-7-16)28(35)36/h3-12,15,20-21,25,27H,13-14H2,1-2H3,(H,35,36)
InChIKeyQPWYXFQKYJAONE-UHFFFAOYSA-N
MW558.89 g/mol
LogP8.20
Rot. Bonds8

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

4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 123650260) has the molecular formula C28H26Cl3N3O3 and a molecular weight of 558.89 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
PubChem CID123650260
Molecular FormulaC28H26Cl3N3O3
Molecular Weight558.89 g/mol
Exact Mass557.10
IUPAC Name4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
SMILESCC(C)N1N=NC(c2c(Cl)cccc2Cl)C1COc1ccc(C2CC2c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C28H26Cl3N3O3/c1-15(2)34-25(27(32-33-34)26-22(29)4-3-5-23(26)30)14-37-18-10-11-19(24(31)12-18)21-13-20(21)16-6-8-17(9-7-16)28(35)36/h3-12,15,20-21,25,27H,13-14H2,1-2H3,(H,35,36)
InChIKeyQPWYXFQKYJAONE-UHFFFAOYSA-N
XLogP8.20
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The IUPAC name of 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (CID 123650260) is 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is CC(C)N1N=NC(c2c(Cl)cccc2Cl)C1COc1ccc(C2CC2c2ccc(C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The InChIKey is QPWYXFQKYJAONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl3N3O3/c1-15(2)34-25(27(32-33-34)26-22(29)4-3-5-23(26)30)14-37-18-10-11-19(24(31)12-18)21-13-20(21)16-6-8-17(9-7-16)28(35)36/h3-12,15,20-21,25,27H,13-14H2,1-2H3,(H,35,36).
What are the key properties of 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 558.89 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 123650260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).