5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide

C18H18ClF2IN2O4 — CID 22285951

IUPAC5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCOC(CO)CONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1C
InChIInChI=1S/C18H18ClF2IN2O4/c1-9-5-10(22)3-4-14(9)23-17-12(6-13(19)15(20)16(17)21)18(26)24-28-8-11(7-25)27-2/h3-6,11,23,25H,7-8H2,1-2H3,(H,24,26)
InChIKeyPVCNVOKAQCCNOD-UHFFFAOYSA-N
MW526.71 g/mol
LogP3.94
Rot. Bonds8

About 5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide

5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 22285951) has the molecular formula C18H18ClF2IN2O4 and a molecular weight of 526.71 g/mol. Its IUPAC name is 5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound Name5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
PubChem CID22285951
Molecular FormulaC18H18ClF2IN2O4
Molecular Weight526.71 g/mol
Exact Mass526.00
IUPAC Name5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCOC(CO)CONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1C
InChIInChI=1S/C18H18ClF2IN2O4/c1-9-5-10(22)3-4-14(9)23-17-12(6-13(19)15(20)16(17)21)18(26)24-28-8-11(7-25)27-2/h3-6,11,23,25H,7-8H2,1-2H3,(H,24,26)
InChIKeyPVCNVOKAQCCNOD-UHFFFAOYSA-N
XLogP3.94
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286528
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-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286321
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22285979
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22285996
5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286381
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
5-chloro-2-(2-chloro-4-iodoanilino)-N-(1-cyclopropyl-2-hydroxyethoxy)-3,4-difluorobenzamide
CID 22285993
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of 5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide (CID 22285951) is 5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for 5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for 5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide is COC(CO)CONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1C.
What is the InChIKey of 5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is PVCNVOKAQCCNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2IN2O4/c1-9-5-10(22)3-4-14(9)23-17-12(6-13(19)15(20)16(17)21)18(26)24-28-8-11(7-25)27-2/h3-6,11,23,25H,7-8H2,1-2H3,(H,24,26).
What are the key properties of 5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 526.71 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 22285951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).