5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide

C16H14BrF2IN2O4 — CID 22286479

IUPAC5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C(NOCC(O)CO)c1cc(Br)c(F)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C16H14BrF2IN2O4/c17-11-4-10(16(25)22-26-7-9(24)6-23)15(5-12(11)18)21-14-2-1-8(20)3-13(14)19/h1-5,9,21,23-24H,6-7H2,(H,22,25)
InChIKeyDLFZWPMCGYUUMD-UHFFFAOYSA-N
MW543.10 g/mol
LogP3.09
Rot. Bonds7

About 5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide

5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 22286479) has the molecular formula C16H14BrF2IN2O4 and a molecular weight of 543.10 g/mol. Its IUPAC name is 5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID22286479
Molecular FormulaC16H14BrF2IN2O4
Molecular Weight543.10 g/mol
Exact Mass541.91
IUPAC Name5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C(NOCC(O)CO)c1cc(Br)c(F)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C16H14BrF2IN2O4/c17-11-4-10(16(25)22-26-7-9(24)6-23)15(5-12(11)18)21-14-2-1-8(20)3-13(14)19/h1-5,9,21,23-24H,6-7H2,(H,22,25)
InChIKeyDLFZWPMCGYUUMD-UHFFFAOYSA-N
XLogP3.09
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.10
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286321
N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 45107546
5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87737791
6-chloro-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)pyridazine-4-carboxamide
CID 59424202
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22286269
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 59596529
5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 87737799
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 22286479) is 5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide is O=C(NOCC(O)CO)c1cc(Br)c(F)cc1Nc1ccc(I)cc1F.
What is the InChIKey of 5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is DLFZWPMCGYUUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2IN2O4/c17-11-4-10(16(25)22-26-7-9(24)6-23)15(5-12(11)18)21-14-2-1-8(20)3-13(14)19/h1-5,9,21,23-24H,6-7H2,(H,22,25).
What are the key properties of 5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide?
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 543.10 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 22286479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).