5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide

C18H18ClF2IN2O3 — CID 22286528

IUPAC5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCCC(CO)ONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1C
InChIInChI=1S/C18H18ClF2IN2O3/c1-3-11(8-25)27-24-18(26)12-7-13(19)15(20)16(21)17(12)23-14-5-4-10(22)6-9(14)2/h4-7,11,23,25H,3,8H2,1-2H3,(H,24,26)
InChIKeyAJPVOBJATVSSRR-UHFFFAOYSA-N
MW510.71 g/mol
LogP4.71
Rot. Bonds7

About 5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide

5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 22286528) has the molecular formula C18H18ClF2IN2O3 and a molecular weight of 510.71 g/mol. Its IUPAC name is 5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound Name5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
PubChem CID22286528
Molecular FormulaC18H18ClF2IN2O3
Molecular Weight510.71 g/mol
Exact Mass510.00
IUPAC Name5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCCC(CO)ONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1C
InChIInChI=1S/C18H18ClF2IN2O3/c1-3-11(8-25)27-24-18(26)12-7-13(19)15(20)16(21)17(12)23-14-5-4-10(22)6-9(14)2/h4-7,11,23,25H,3,8H2,1-2H3,(H,24,26)
InChIKeyAJPVOBJATVSSRR-UHFFFAOYSA-N
XLogP4.71
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 54.71
H-Bond Donors ≤ 53
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

5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22285951
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286229
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286503
5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286381
5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
CID 87738692
5-chloro-3,4-difluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
CID 22286016
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
5-chloro-2-(2-chloro-4-iodoanilino)-N-(1-cyclopropyl-2-hydroxyethoxy)-3,4-difluorobenzamide
CID 22285993
5-chloro-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-3,4-difluorobenzamide
CID 22286441
5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 91015235
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22285979
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-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of 5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide (CID 22286528) is 5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for 5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for 5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide is CCC(CO)ONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1C.
What is the InChIKey of 5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is AJPVOBJATVSSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2IN2O3/c1-3-11(8-25)27-24-18(26)12-7-13(19)15(20)16(21)17(12)23-14-5-4-10(22)6-9(14)2/h4-7,11,23,25H,3,8H2,1-2H3,(H,24,26).
What are the key properties of 5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 510.71 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 22286528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).