3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol

C17H17ClF2INO3 — CID 141047565

IUPAC3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol
SMILESCOC(CO)CON(c1ccc(I)cc1C)c1ccc(Cl)c(F)c1F
InChIInChI=1S/C17H17ClF2INO3/c1-10-7-11(21)3-5-14(10)22(25-9-12(8-23)24-2)15-6-4-13(18)16(19)17(15)20/h3-7,12,23H,8-9H2,1-2H3
InChIKeyZQKWUFWDNTXMJU-UHFFFAOYSA-N
MW483.68 g/mol
LogP4.61
Rot. Bonds7

About 3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol

3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol (PubChem CID 141047565) has the molecular formula C17H17ClF2INO3 and a molecular weight of 483.68 g/mol. Its IUPAC name is 3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol.

Molecular Properties

Compound Name3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol
PubChem CID141047565
Molecular FormulaC17H17ClF2INO3
Molecular Weight483.68 g/mol
Exact Mass482.99
IUPAC Name3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol
SMILESCOC(CO)CON(c1ccc(I)cc1C)c1ccc(Cl)c(F)c1F
InChIInChI=1S/C17H17ClF2INO3/c1-10-7-11(21)3-5-14(10)22(25-9-12(8-23)24-2)15-6-4-13(18)16(19)17(15)20/h3-7,12,23H,8-9H2,1-2H3
InChIKeyZQKWUFWDNTXMJU-UHFFFAOYSA-N
XLogP4.61
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol
CID 141047622
1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol
CID 141047589
5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22285951
1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol
CID 141047583
5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286321
5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286528
N-(2-fluorophenyl)-N-(4-iodo-2-methylphenyl)hydroxylamine
CID 151068942
(2S)-2-amino-2-(4-iodo-2-methylphenyl)ethanol
CID 66515906
1-chloro-2-fluoro-4-iodobenzene
CID 2736563
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)acetamide
CID 1243031
2-(5-chloro-3,4-difluoro-2-methoxyphenyl)propan-1-ol
CID 117345755
2-chloro-N,N-diethyl-4-iodoaniline
CID 107606923

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol?
The IUPAC name of 3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol (CID 141047565) is 3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol.
What is the SMILES notation for 3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol?
The canonical SMILES for 3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol is COC(CO)CON(c1ccc(I)cc1C)c1ccc(Cl)c(F)c1F.
What is the InChIKey of 3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol?
The InChIKey is ZQKWUFWDNTXMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2INO3/c1-10-7-11(21)3-5-14(10)22(25-9-12(8-23)24-2)15-6-4-13(18)16(19)17(15)20/h3-7,12,23H,8-9H2,1-2H3.
What are the key properties of 3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol?
3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol has a molecular weight of 483.68 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol is sourced from PubChem (CID 141047565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).