1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one

C17H21FINO4 — CID 173476314

IUPAC1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one
SMILESCOc1cc(F)c(C(=O)C(=CO)/C=N/[C@H](CO)C(C)(C)C)cc1I
InChIInChI=1S/C17H21FINO4/c1-17(2,3)15(9-22)20-7-10(8-21)16(23)11-5-13(19)14(24-4)6-12(11)18/h5-8,15,21-22H,9H2,1-4H3/b10-8?,20-7+/t15-/m1/s1
InChIKeyJABWLQCXENIFEO-IQTPRURVSA-N
MW449.26 g/mol
LogP3.54
Rot. Bonds6

About 1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one

1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one (PubChem CID 173476314) has the molecular formula C17H21FINO4 and a molecular weight of 449.26 g/mol. Its IUPAC name is 1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one
PubChem CID173476314
Molecular FormulaC17H21FINO4
Molecular Weight449.26 g/mol
Exact Mass449.05
IUPAC Name1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one
SMILESCOc1cc(F)c(C(=O)C(=CO)/C=N/[C@H](CO)C(C)(C)C)cc1I
InChIInChI=1S/C17H21FINO4/c1-17(2,3)15(9-22)20-7-10(8-21)16(23)11-5-13(19)14(24-4)6-12(11)18/h5-8,15,21-22H,9H2,1-4H3/b10-8?,20-7+/t15-/m1/s1
InChIKeyJABWLQCXENIFEO-IQTPRURVSA-N
XLogP3.54
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one with MolForge

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Related Compounds

3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal
CID 88989326
2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid
CID 160501658
methyl 2-fluoro-5-iodo-4-(methoxymethoxy)benzoate
CID 141498075
4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
CID 159228519
2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-2-methylpropan-1-ol
CID 117442386
4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one
CID 116916391
5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62935002
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
CID 171025252
2-amino-1-(5-chloro-2-fluoro-4-methoxyphenyl)ethanone
CID 84683219
3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 146006147

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one?
The IUPAC name of 1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one (CID 173476314) is 1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one.
What is the SMILES notation for 1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one?
The canonical SMILES for 1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one is COc1cc(F)c(C(=O)C(=CO)/C=N/[C@H](CO)C(C)(C)C)cc1I.
What is the InChIKey of 1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one?
The InChIKey is JABWLQCXENIFEO-IQTPRURVSA-N. The full InChI is InChI=1S/C17H21FINO4/c1-17(2,3)15(9-22)20-7-10(8-21)16(23)11-5-13(19)14(24-4)6-12(11)18/h5-8,15,21-22H,9H2,1-4H3/b10-8?,20-7+/t15-/m1/s1.
What are the key properties of 1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one?
1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one has a molecular weight of 449.26 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one is sourced from PubChem (CID 173476314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).