3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid

C30H30Cl2FN3O3 — CID 67528000

IUPAC3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)CCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C30H30Cl2FN3O3/c1-18(2)23-16-34-36(29-24(31)6-5-7-25(29)32)28(23)17-39-22-9-11-27(19(3)14-22)35(4)13-12-20-15-21(30(37)38)8-10-26(20)33/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,37,38)
InChIKeyYNWFIUVJIQZMKM-UHFFFAOYSA-N
MW570.49 g/mol
LogP7.71
Rot. Bonds10

About 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid

3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid (PubChem CID 67528000) has the molecular formula C30H30Cl2FN3O3 and a molecular weight of 570.49 g/mol. Its IUPAC name is 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid
PubChem CID67528000
Molecular FormulaC30H30Cl2FN3O3
Molecular Weight570.49 g/mol
Exact Mass569.16
IUPAC Name3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)CCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C30H30Cl2FN3O3/c1-18(2)23-16-34-36(29-24(31)6-5-7-25(29)32)28(23)17-39-22-9-11-27(19(3)14-22)35(4)13-12-20-15-21(30(37)38)8-10-26(20)33/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,37,38)
InChIKeyYNWFIUVJIQZMKM-UHFFFAOYSA-N
XLogP7.71
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid (CID 67528000) is 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)CCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid?
The InChIKey is YNWFIUVJIQZMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN3O3/c1-18(2)23-16-34-36(29-24(31)6-5-7-25(29)32)28(23)17-39-22-9-11-27(19(3)14-22)35(4)13-12-20-15-21(30(37)38)8-10-26(20)33/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,37,38).
What are the key properties of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid?
3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid has a molecular weight of 570.49 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 67528000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).