2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid

C27H21F2N3O5 — CID 69496425

IUPAC2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cccc(Oc3nc(Oc4cc(OC)ccc4C(=O)O)c(F)c(C)c3F)c2)c1
InChIInChI=1S/C27H21F2N3O5/c1-14-22(28)25(32-26(23(14)29)37-21-13-18(35-2)9-10-20(21)27(33)34)36-19-8-4-6-16(12-19)15-5-3-7-17(11-15)24(30)31/h3-13H,1-2H3,(H3,30,31)(H,33,34)
InChIKeyWMQSLLVCLOGMQH-UHFFFAOYSA-N
MW505.48 g/mol
LogP5.91
Rot. Bonds8

About 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid

2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid (PubChem CID 69496425) has the molecular formula C27H21F2N3O5 and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
PubChem CID69496425
Molecular FormulaC27H21F2N3O5
Molecular Weight505.48 g/mol
Exact Mass505.14
IUPAC Name2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cccc(Oc3nc(Oc4cc(OC)ccc4C(=O)O)c(F)c(C)c3F)c2)c1
InChIInChI=1S/C27H21F2N3O5/c1-14-22(28)25(32-26(23(14)29)37-21-13-18(35-2)9-10-20(21)27(33)34)36-19-8-4-6-16(12-19)15-5-3-7-17(11-15)24(30)31/h3-13H,1-2H3,(H3,30,31)(H,33,34)
InChIKeyWMQSLLVCLOGMQH-UHFFFAOYSA-N
XLogP5.91
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid?
The IUPAC name of 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid (CID 69496425) is 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid?
The canonical SMILES for 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid is [H]/N=C(\N)c1cccc(-c2cccc(Oc3nc(Oc4cc(OC)ccc4C(=O)O)c(F)c(C)c3F)c2)c1.
What is the InChIKey of 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid?
The InChIKey is WMQSLLVCLOGMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O5/c1-14-22(28)25(32-26(23(14)29)37-21-13-18(35-2)9-10-20(21)27(33)34)36-19-8-4-6-16(12-19)15-5-3-7-17(11-15)24(30)31/h3-13H,1-2H3,(H3,30,31)(H,33,34).
What are the key properties of 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid?
2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid has a molecular weight of 505.48 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid is sourced from PubChem (CID 69496425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).