N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide

C16H13Cl2F2IN2O4 — CID 91478958

IUPACN-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N(Cl)OCC(O)CO
InChIInChI=1S/C16H13Cl2F2IN2O4/c17-11-5-8(21)1-4-13(11)22-15-10(2-3-12(19)14(15)20)16(26)23(18)27-7-9(25)6-24/h1-5,9,22,24-25H,6-7H2
InChIKeyZXPVDHTYVBCKLY-UHFFFAOYSA-N
MW533.10 g/mol
LogP3.85
Rot. Bonds7

About N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide

N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide (PubChem CID 91478958) has the molecular formula C16H13Cl2F2IN2O4 and a molecular weight of 533.10 g/mol. Its IUPAC name is N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide
PubChem CID91478958
Molecular FormulaC16H13Cl2F2IN2O4
Molecular Weight533.10 g/mol
Exact Mass531.93
IUPAC NameN-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N(Cl)OCC(O)CO
InChIInChI=1S/C16H13Cl2F2IN2O4/c17-11-5-8(21)1-4-13(11)22-15-10(2-3-12(19)14(15)20)16(26)23(18)27-7-9(25)6-24/h1-5,9,22,24-25H,6-7H2
InChIKeyZXPVDHTYVBCKLY-UHFFFAOYSA-N
XLogP3.85
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.10
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286229
N-(2,3-dihydroxypropyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 175276663
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide
CID 22286452
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 10228574
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide
CID 22286519
1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone
CID 157122660
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
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
5-chloro-2-(2-chloro-4-iodoanilino)-N-(1-cyclopropyl-2-hydroxyethoxy)-3,4-difluorobenzamide
CID 22285993

Frequently Asked Questions

What is the IUPAC name of N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide?
The IUPAC name of N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide (CID 91478958) is N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide.
What is the SMILES notation for N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide?
The canonical SMILES for N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N(Cl)OCC(O)CO.
What is the InChIKey of N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide?
The InChIKey is ZXPVDHTYVBCKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F2IN2O4/c17-11-5-8(21)1-4-13(11)22-15-10(2-3-12(19)14(15)20)16(26)23(18)27-7-9(25)6-24/h1-5,9,22,24-25H,6-7H2.
What are the key properties of N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide?
N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide has a molecular weight of 533.10 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide is sourced from PubChem (CID 91478958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).