4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid

C30H26F2N4O9 — CID 135960583

IUPAC4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(Oc3c(OC)cc(C(=O)O)cc3OC)c2F)c1
InChIInChI=1S/C30H26F2N4O9/c1-36(2)29(38)15-6-5-7-17(10-15)43-27-22(31)25(45-24-20(41-3)12-16(30(39)40)13-21(24)42-4)23(32)28(35-27)44-19-11-14(26(33)34)8-9-18(19)37/h5-13,37H,1-4H3,(H3,33,34)(H,39,40)
InChIKeyAECKLMUOPBRHKJ-UHFFFAOYSA-N
MW624.55 g/mol
LogP5.14
Rot. Bonds11

About 4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid

4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid (PubChem CID 135960583) has the molecular formula C30H26F2N4O9 and a molecular weight of 624.55 g/mol. Its IUPAC name is 4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid
PubChem CID135960583
Molecular FormulaC30H26F2N4O9
Molecular Weight624.55 g/mol
Exact Mass624.17
IUPAC Name4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(Oc3c(OC)cc(C(=O)O)cc3OC)c2F)c1
InChIInChI=1S/C30H26F2N4O9/c1-36(2)29(38)15-6-5-7-17(10-15)43-27-22(31)25(45-24-20(41-3)12-16(30(39)40)13-21(24)42-4)23(32)28(35-27)44-19-11-14(26(33)34)8-9-18(19)37/h5-13,37H,1-4H3,(H3,33,34)(H,39,40)
InChIKeyAECKLMUOPBRHKJ-UHFFFAOYSA-N
XLogP5.14
TPSA186.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid (CID 135960583) is 4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(Oc3c(OC)cc(C(=O)O)cc3OC)c2F)c1.
What is the InChIKey of 4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid?
The InChIKey is AECKLMUOPBRHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O9/c1-36(2)29(38)15-6-5-7-17(10-15)43-27-22(31)25(45-24-20(41-3)12-16(30(39)40)13-21(24)42-4)23(32)28(35-27)44-19-11-14(26(33)34)8-9-18(19)37/h5-13,37H,1-4H3,(H3,33,34)(H,39,40).
What are the key properties of 4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid?
4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid has a molecular weight of 624.55 g/mol, XLogP of 5.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 135960583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).