5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide

C16H13BrClF2IN2O3 — CID 10120406

IUPAC5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
SMILESO=C(NOCCCO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C16H13BrClF2IN2O3/c17-10-7-9(16(25)23-26-5-1-4-24)15(14(20)13(10)19)22-12-3-2-8(21)6-11(12)18/h2-3,6-7,22,24H,1,4-5H2,(H,23,25)
InChIKeyYZVHIDUDGXLOLY-UHFFFAOYSA-N
MW561.55 g/mol
LogP4.77
Rot. Bonds7

About 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide

5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide (PubChem CID 10120406) has the molecular formula C16H13BrClF2IN2O3 and a molecular weight of 561.55 g/mol. Its IUPAC name is 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
PubChem CID10120406
Molecular FormulaC16H13BrClF2IN2O3
Molecular Weight561.55 g/mol
Exact Mass559.88
IUPAC Name5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
SMILESO=C(NOCCCO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C16H13BrClF2IN2O3/c17-10-7-9(16(25)23-26-5-1-4-24)15(14(20)13(10)19)22-12-3-2-8(21)6-11(12)18/h2-3,6-7,22,24H,1,4-5H2,(H,23,25)
InChIKeyYZVHIDUDGXLOLY-UHFFFAOYSA-N
XLogP4.77
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.55
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286591
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide
CID 10166959
2-(2-chloro-4-iodoanilino)-4-fluoro-N-(3-hydroxypropoxy)benzamide
CID 10205117
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22271598
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 22271685
(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate
CID 23398487
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 91015235
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22286269
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 22286415
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286597

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide?
The IUPAC name of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide (CID 10120406) is 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide.
What is the SMILES notation for 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide?
The canonical SMILES for 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide is O=C(NOCCCO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide?
The InChIKey is YZVHIDUDGXLOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClF2IN2O3/c17-10-7-9(16(25)23-26-5-1-4-24)15(14(20)13(10)19)22-12-3-2-8(21)6-11(12)18/h2-3,6-7,22,24H,1,4-5H2,(H,23,25).
What are the key properties of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide?
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide has a molecular weight of 561.55 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide is sourced from PubChem (CID 10120406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).