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

C30H30Cl2FN3O3 — CID 67528100

IUPAC2-[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(F)ccc1C(=O)O
InChIInChI=1S/C30H30Cl2FN3O3/c1-18(2)24-16-34-36(29-25(31)6-5-7-26(29)32)28(24)17-39-22-9-11-27(19(3)14-22)35(4)13-12-20-15-21(33)8-10-23(20)30(37)38/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,37,38)
InChIKeyNKCCUGMKJXQGFZ-UHFFFAOYSA-N
MW570.49 g/mol
LogP7.71
Rot. Bonds10

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

2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid (PubChem CID 67528100) has the molecular formula C30H30Cl2FN3O3 and a molecular weight of 570.49 g/mol. Its IUPAC name is 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid
PubChem CID67528100
Molecular FormulaC30H30Cl2FN3O3
Molecular Weight570.49 g/mol
Exact Mass569.16
IUPAC Name2-[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(F)ccc1C(=O)O
InChIInChI=1S/C30H30Cl2FN3O3/c1-18(2)24-16-34-36(29-25(31)6-5-7-26(29)32)28(24)17-39-22-9-11-27(19(3)14-22)35(4)13-12-20-15-21(33)8-10-23(20)30(37)38/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,37,38)
InChIKeyNKCCUGMKJXQGFZ-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 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid (CID 67528100) is 2-[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 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[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(F)ccc1C(=O)O.
What is the InChIKey of 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid?
The InChIKey is NKCCUGMKJXQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN3O3/c1-18(2)24-16-34-36(29-25(31)6-5-7-26(29)32)28(24)17-39-22-9-11-27(19(3)14-22)35(4)13-12-20-15-21(33)8-10-23(20)30(37)38/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,37,38).
What are the key properties of 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid?
2-[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 2-[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 67528100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).