4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid

C22H15F2IN2O5 — CID 143881077

IUPAC4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid
SMILESCNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc(C(=O)O)c(C=O)c1
InChIInChI=1S/C22H15F2IN2O5/c1-26-21(29)20-18(27-17-5-2-13(25)9-16(17)24)7-12(23)8-19(20)32-14-3-4-15(22(30)31)11(6-14)10-28/h2-10,27H,1H3,(H,26,29)(H,30,31)
InChIKeyWHGATAJJFPKTNK-UHFFFAOYSA-N
MW552.27 g/mol
LogP4.98
Rot. Bonds7

About 4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid

4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid (PubChem CID 143881077) has the molecular formula C22H15F2IN2O5 and a molecular weight of 552.27 g/mol. Its IUPAC name is 4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid.

Molecular Properties

Compound Name4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid
PubChem CID143881077
Molecular FormulaC22H15F2IN2O5
Molecular Weight552.27 g/mol
Exact Mass552.00
IUPAC Name4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid
SMILESCNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc(C(=O)O)c(C=O)c1
InChIInChI=1S/C22H15F2IN2O5/c1-26-21(29)20-18(27-17-5-2-13(25)9-16(17)24)7-12(23)8-19(20)32-14-3-4-15(22(30)31)11(6-14)10-28/h2-10,27H,1H3,(H,26,29)(H,30,31)
InChIKeyWHGATAJJFPKTNK-UHFFFAOYSA-N
XLogP4.98
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.27
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid
CID 140561725
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide
CID 127041604
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643
2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide
CID 70791295
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
2-formyl-N-methyl-4-phenoxybenzamide
CID 141490804
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid?
The IUPAC name of 4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid (CID 143881077) is 4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid.
What is the SMILES notation for 4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid?
The canonical SMILES for 4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid is CNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc(C(=O)O)c(C=O)c1.
What is the InChIKey of 4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid?
The InChIKey is WHGATAJJFPKTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2IN2O5/c1-26-21(29)20-18(27-17-5-2-13(25)9-16(17)24)7-12(23)8-19(20)32-14-3-4-15(22(30)31)11(6-14)10-28/h2-10,27H,1H3,(H,26,29)(H,30,31).
What are the key properties of 4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid?
4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid has a molecular weight of 552.27 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid is sourced from PubChem (CID 143881077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).