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

C27H20ClF2N3O4 — CID 69496985

IUPACmethyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate
SMILES[H]/N=C(\N)c1cccc(-c2cccc(Oc3nc(Oc4cc(Cl)ccc4C(=O)OC)c(F)c(C)c3F)c2)c1
InChIInChI=1S/C27H20ClF2N3O4/c1-14-22(29)25(33-26(23(14)30)37-21-13-18(28)9-10-20(21)27(34)35-2)36-19-8-4-6-16(12-19)15-5-3-7-17(11-15)24(31)32/h3-13H,1-2H3,(H3,31,32)
InChIKeySZZKTLRENUTEOF-UHFFFAOYSA-N
MW523.92 g/mol
LogP6.64
Rot. Bonds7

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

methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate (PubChem CID 69496985) has the molecular formula C27H20ClF2N3O4 and a molecular weight of 523.92 g/mol. Its IUPAC name is methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate
PubChem CID69496985
Molecular FormulaC27H20ClF2N3O4
Molecular Weight523.92 g/mol
Exact Mass523.11
IUPAC Namemethyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate
SMILES[H]/N=C(\N)c1cccc(-c2cccc(Oc3nc(Oc4cc(Cl)ccc4C(=O)OC)c(F)c(C)c3F)c2)c1
InChIInChI=1S/C27H20ClF2N3O4/c1-14-22(29)25(33-26(23(14)30)37-21-13-18(28)9-10-20(21)27(34)35-2)36-19-8-4-6-16(12-19)15-5-3-7-17(11-15)24(31)32/h3-13H,1-2H3,(H3,31,32)
InChIKeySZZKTLRENUTEOF-UHFFFAOYSA-N
XLogP6.64
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.92
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate with MolForge

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Related Compounds

2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
CID 69496425
3-[[6-(3-chlorophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
CID 10883641
methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate
CID 135601296
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid
CID 23441747
3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
CID 11122714
3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide
CID 10668443
methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate
CID 69496267
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid
CID 69497137
methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate
CID 142051772
4-chloro-2-(3-ethoxyphenoxy)benzenecarboximidamide
CID 63094214
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid
CID 69496223

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate?
The IUPAC name of methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate (CID 69496985) is methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate is [H]/N=C(\N)c1cccc(-c2cccc(Oc3nc(Oc4cc(Cl)ccc4C(=O)OC)c(F)c(C)c3F)c2)c1.
What is the InChIKey of methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate?
The InChIKey is SZZKTLRENUTEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N3O4/c1-14-22(29)25(33-26(23(14)30)37-21-13-18(28)9-10-20(21)27(34)35-2)36-19-8-4-6-16(12-19)15-5-3-7-17(11-15)24(31)32/h3-13H,1-2H3,(H3,31,32).
What are the key properties of methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate?
methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate has a molecular weight of 523.92 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate is sourced from PubChem (CID 69496985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).