4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid

C30H34FN3O5 — CID 166519354

IUPAC4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid
SMILESCCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)CC1
InChIInChI=1S/C30H34FN3O5/c1-3-21(4-2)20-33-13-15-34(16-14-33)30(37)32-24-17-27(38-25-9-5-22(6-10-25)29(35)36)19-28(18-24)39-26-11-7-23(31)8-12-26/h5-12,17-19,21H,3-4,13-16,20H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyYIZUZKTZDLVSAQ-UHFFFAOYSA-N
MW535.62 g/mol
LogP6.69
Rot. Bonds10

About 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid

4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid (PubChem CID 166519354) has the molecular formula C30H34FN3O5 and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid
PubChem CID166519354
Molecular FormulaC30H34FN3O5
Molecular Weight535.62 g/mol
Exact Mass535.25
IUPAC Name4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid
SMILESCCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)CC1
InChIInChI=1S/C30H34FN3O5/c1-3-21(4-2)20-33-13-15-34(16-14-33)30(37)32-24-17-27(38-25-9-5-22(6-10-25)29(35)36)19-28(18-24)39-26-11-7-23(31)8-12-26/h5-12,17-19,21H,3-4,13-16,20H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyYIZUZKTZDLVSAQ-UHFFFAOYSA-N
XLogP6.69
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid?
The IUPAC name of 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid (CID 166519354) is 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid.
What is the SMILES notation for 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid?
The canonical SMILES for 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid is CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)CC1.
What is the InChIKey of 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid?
The InChIKey is YIZUZKTZDLVSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O5/c1-3-21(4-2)20-33-13-15-34(16-14-33)30(37)32-24-17-27(38-25-9-5-22(6-10-25)29(35)36)19-28(18-24)39-26-11-7-23(31)8-12-26/h5-12,17-19,21H,3-4,13-16,20H2,1-2H3,(H,32,37)(H,35,36).
What are the key properties of 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid?
4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid has a molecular weight of 535.62 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid is sourced from PubChem (CID 166519354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).