3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid

C23H22N4O4 — CID 161142921

IUPAC3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C23H22N4O4/c24-21(25)16-1-5-19(6-2-16)30-12-14-9-15(11-18(10-14)23(28)29)13-31-20-7-3-17(4-8-20)22(26)27/h1-11H,12-13H2,(H3,24,25)(H3,26,27)(H,28,29)
InChIKeyYBPFWYUEMOGHHT-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.11
Rot. Bonds9

About 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid

3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid (PubChem CID 161142921) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
PubChem CID161142921
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C23H22N4O4/c24-21(25)16-1-5-19(6-2-16)30-12-14-9-15(11-18(10-14)23(28)29)13-31-20-7-3-17(4-8-20)22(26)27/h1-11H,12-13H2,(H3,24,25)(H3,26,27)(H,28,29)
InChIKeyYBPFWYUEMOGHHT-UHFFFAOYSA-N
XLogP3.11
TPSA155.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid?
The IUPAC name of 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid (CID 161142921) is 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid?
The canonical SMILES for 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid is [H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid?
The InChIKey is YBPFWYUEMOGHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c24-21(25)16-1-5-19(6-2-16)30-12-14-9-15(11-18(10-14)23(28)29)13-31-20-7-3-17(4-8-20)22(26)27/h1-11H,12-13H2,(H3,24,25)(H3,26,27)(H,28,29).
What are the key properties of 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid?
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.11, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 161142921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).