[amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium

About [amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium

[amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium (PubChem CID 136835666) has the molecular formula C28H23ClF2N5O4+ and a molecular weight of 566.97 g/mol. Its IUPAC name is [amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium.

Molecular Properties

Compound Name	[amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium
PubChem CID	136835666
Molecular Formula	C28H23ClF2N5O4+
Molecular Weight	566.97 g/mol
Exact Mass	566.14
IUPAC Name	[amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium
SMILES	CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(Oc3ccccc3Cl)c2F)c1
InChI	InChI=1S/C28H22ClF2N5O4/c1-36-12-11-34-26(36)16-5-4-6-17(13-16)38-27-22(30)24(39-20-8-3-2-7-18(20)29)23(31)28(35-27)40-21-14-15(25(32)33)9-10-19(21)37/h2-10,13-14,37H,11-12H2,1H3,(H3,32,33)/p+1
InChIKey	OKIQTPZJHFWPTB-UHFFFAOYSA-O
XLogP	4.25
TPSA	128.02 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.97
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium?

The IUPAC name of [amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium (CID 136835666) is [amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium.

What is the SMILES notation for [amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium?

The canonical SMILES for [amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium is CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(Oc3ccccc3Cl)c2F)c1.

What is the InChIKey of [amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium?

The InChIKey is OKIQTPZJHFWPTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22ClF2N5O4/c1-36-12-11-34-26(36)16-5-4-6-17(13-16)38-27-22(30)24(39-20-8-3-2-7-18(20)29)23(31)28(35-27)40-21-14-15(25(32)33)9-10-19(21)37/h2-10,13-14,37H,11-12H2,1H3,(H3,32,33)/p+1.

What are the key properties of [amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium?

[amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium has a molecular weight of 566.97 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium is sourced from PubChem (CID 136835666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).