acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid

C28H28FN5O7 — CID 137133227

IUPACacetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CC(c2ccc(OC)c(OC)c2)c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)cc1F
InChIInChI=1S/C26H24FN5O5.C2H4O2/c1-36-21-10-8-15(13-22(21)37-2)18(11-14-7-9-16(23(28)29)19(27)12-14)24-30-26(35)32(31-24)20-6-4-3-5-17(20)25(33)34;1-2(3)4/h3-10,12-13,18H,11H2,1-2H3,(H3,28,29)(H,33,34)(H,30,31,35);1H3,(H,3,4)
InChIKeyAGXFHABYOPVKNM-UHFFFAOYSA-N
MW565.56 g/mol
LogP3.16
Rot. Bonds9

About acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid

acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 137133227) has the molecular formula C28H28FN5O7 and a molecular weight of 565.56 g/mol. Its IUPAC name is acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Nameacetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid
PubChem CID137133227
Molecular FormulaC28H28FN5O7
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Nameacetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CC(c2ccc(OC)c(OC)c2)c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)cc1F
InChIInChI=1S/C26H24FN5O5.C2H4O2/c1-36-21-10-8-15(13-22(21)37-2)18(11-14-7-9-16(23(28)29)19(27)12-14)24-30-26(35)32(31-24)20-6-4-3-5-17(20)25(33)34;1-2(3)4/h3-10,12-13,18H,11H2,1-2H3,(H3,28,29)(H,33,34)(H,30,31,35);1H3,(H,3,4)
InChIKeyAGXFHABYOPVKNM-UHFFFAOYSA-N
XLogP3.16
TPSA193.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid (CID 137133227) is acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid is CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2ccc(OC)c(OC)c2)c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)cc1F.
What is the InChIKey of acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is AGXFHABYOPVKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O5.C2H4O2/c1-36-21-10-8-15(13-22(21)37-2)18(11-14-7-9-16(23(28)29)19(27)12-14)24-30-26(35)32(31-24)20-6-4-3-5-17(20)25(33)34;1-2(3)4/h3-10,12-13,18H,11H2,1-2H3,(H3,28,29)(H,33,34)(H,30,31,35);1H3,(H,3,4).
What are the key properties of acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?
acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 565.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[3-[2-(4-carbamimidoyl-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 137133227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).