4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

C32H34FN3O5 — CID 68807047

IUPAC4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
SMILESCCCC(F)OC(=O)N(CCCn1ccnc1)CC(=Cc1ccc(C(=O)O)cc1)COc1cccc2ccccc12
InChIInChI=1S/C32H34FN3O5/c1-2-7-30(33)41-32(39)36(18-6-17-35-19-16-34-23-35)21-25(20-24-12-14-27(15-13-24)31(37)38)22-40-29-11-5-9-26-8-3-4-10-28(26)29/h3-5,8-16,19-20,23,30H,2,6-7,17-18,21-22H2,1H3,(H,37,38)
InChIKeyJAUGQOYXHVGZLY-UHFFFAOYSA-N
MW559.64 g/mol
LogP6.82
Rot. Bonds14

About 4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (PubChem CID 68807047) has the molecular formula C32H34FN3O5 and a molecular weight of 559.64 g/mol. Its IUPAC name is 4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
PubChem CID68807047
Molecular FormulaC32H34FN3O5
Molecular Weight559.64 g/mol
Exact Mass559.25
IUPAC Name4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
SMILESCCCC(F)OC(=O)N(CCCn1ccnc1)CC(=Cc1ccc(C(=O)O)cc1)COc1cccc2ccccc12
InChIInChI=1S/C32H34FN3O5/c1-2-7-30(33)41-32(39)36(18-6-17-35-19-16-34-23-35)21-25(20-24-12-14-27(15-13-24)31(37)38)22-40-29-11-5-9-26-8-3-4-10-28(26)29/h3-5,8-16,19-20,23,30H,2,6-7,17-18,21-22H2,1H3,(H,37,38)
InChIKeyJAUGQOYXHVGZLY-UHFFFAOYSA-N
XLogP6.82
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (CID 68807047) is 4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is CCCC(F)OC(=O)N(CCCn1ccnc1)CC(=Cc1ccc(C(=O)O)cc1)COc1cccc2ccccc12.
What is the InChIKey of 4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The InChIKey is JAUGQOYXHVGZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-2-7-30(33)41-32(39)36(18-6-17-35-19-16-34-23-35)21-25(20-24-12-14-27(15-13-24)31(37)38)22-40-29-11-5-9-26-8-3-4-10-28(26)29/h3-5,8-16,19-20,23,30H,2,6-7,17-18,21-22H2,1H3,(H,37,38).
What are the key properties of 4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid has a molecular weight of 559.64 g/mol, XLogP of 6.82, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-fluorobutoxycarbonyl(3-imidazol-1-ylpropyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 68807047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).