3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid

C28H25ClFN3O3 — CID 68535018

IUPAC3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1C=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C28H25ClFN3O3/c1-17(2)26-25(33(32-31-26)27-23(29)8-5-9-24(27)30)16-36-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)28(34)35/h4-15,17H,16H2,1-3H3,(H,34,35)
InChIKeyJLCIBEQTTLOSHE-UHFFFAOYSA-N
MW505.98 g/mol
LogP6.94
Rot. Bonds8

About 3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid

3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid (PubChem CID 68535018) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is 3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
PubChem CID68535018
Molecular FormulaC28H25ClFN3O3
Molecular Weight505.98 g/mol
Exact Mass505.16
IUPAC Name3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1C=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C28H25ClFN3O3/c1-17(2)26-25(33(32-31-26)27-23(29)8-5-9-24(27)30)16-36-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)28(34)35/h4-15,17H,16H2,1-3H3,(H,34,35)
InChIKeyJLCIBEQTTLOSHE-UHFFFAOYSA-N
XLogP6.94
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid (CID 68535018) is 3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1C=Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid?
The InChIKey is JLCIBEQTTLOSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c1-17(2)26-25(33(32-31-26)27-23(29)8-5-9-24(27)30)16-36-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)28(34)35/h4-15,17H,16H2,1-3H3,(H,34,35).
What are the key properties of 3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid?
3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid has a molecular weight of 505.98 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid is sourced from PubChem (CID 68535018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).