3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide

C18H18ClFINO4 — CID 58196956

IUPAC3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide
SMILESNC(=O)c1c(OCC[C@@H](O)CO)ccc(Cl)c1Cc1ccc(I)cc1F
InChIInChI=1S/C18H18ClFINO4/c19-14-3-4-16(26-6-5-12(24)9-23)17(18(22)25)13(14)7-10-1-2-11(21)8-15(10)20/h1-4,8,12,23-24H,5-7,9H2,(H2,22,25)/t12-/m1/s1
InChIKeyXZVDJVZLZHVRNJ-GFCCVEGCSA-N
MW493.70 g/mol
LogP2.90
Rot. Bonds8

About 3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide

3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide (PubChem CID 58196956) has the molecular formula C18H18ClFINO4 and a molecular weight of 493.70 g/mol. Its IUPAC name is 3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide
PubChem CID58196956
Molecular FormulaC18H18ClFINO4
Molecular Weight493.70 g/mol
Exact Mass493.00
IUPAC Name3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide
SMILESNC(=O)c1c(OCC[C@@H](O)CO)ccc(Cl)c1Cc1ccc(I)cc1F
InChIInChI=1S/C18H18ClFINO4/c19-14-3-4-16(26-6-5-12(24)9-23)17(18(22)25)13(14)7-10-1-2-11(21)8-15(10)20/h1-4,8,12,23-24H,5-7,9H2,(H2,22,25)/t12-/m1/s1
InChIKeyXZVDJVZLZHVRNJ-GFCCVEGCSA-N
XLogP2.90
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate
CID 58145904
4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one
CID 58368302
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196893
3-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 161217817
(4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one
CID 58431489
1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide
CID 58222305
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(5-oxo-6-phenylhexoxy)benzamide
CID 58146047
2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide
CID 76629412
1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone
CID 157122660
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
CID 159284362
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
CID 58145897
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide
CID 58196953

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide?
The IUPAC name of 3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide (CID 58196956) is 3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide.
What is the SMILES notation for 3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide?
The canonical SMILES for 3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide is NC(=O)c1c(OCC[C@@H](O)CO)ccc(Cl)c1Cc1ccc(I)cc1F.
What is the InChIKey of 3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide?
The InChIKey is XZVDJVZLZHVRNJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClFINO4/c19-14-3-4-16(26-6-5-12(24)9-23)17(18(22)25)13(14)7-10-1-2-11(21)8-15(10)20/h1-4,8,12,23-24H,5-7,9H2,(H2,22,25)/t12-/m1/s1.
What are the key properties of 3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide?
3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide has a molecular weight of 493.70 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide is sourced from PubChem (CID 58196956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).