[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid

C20H14F2IN3O4 — CID 150134423

IUPAC[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NC(=O)O)c1
InChIInChI=1S/C20H14F2IN3O4/c21-10-6-16(26-15-5-4-11(23)8-14(15)22)18(19(24)27)17(7-10)30-13-3-1-2-12(9-13)25-20(28)29/h1-9,25-26H,(H2,24,27)(H,28,29)
InChIKeyFBXZIJPGXSWQBZ-UHFFFAOYSA-N
MW525.25 g/mol
LogP5.29
Rot. Bonds6

About [3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid

[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid (PubChem CID 150134423) has the molecular formula C20H14F2IN3O4 and a molecular weight of 525.25 g/mol. Its IUPAC name is [3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
PubChem CID150134423
Molecular FormulaC20H14F2IN3O4
Molecular Weight525.25 g/mol
Exact Mass525.00
IUPAC Name[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NC(=O)O)c1
InChIInChI=1S/C20H14F2IN3O4/c21-10-6-16(26-15-5-4-11(23)8-14(15)22)18(19(24)27)17(7-10)30-13-3-1-2-12(9-13)25-20(28)29/h1-9,25-26H,(H2,24,27)(H,28,29)
InChIKeyFBXZIJPGXSWQBZ-UHFFFAOYSA-N
XLogP5.29
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.25
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(4-bromo-2-fluoroanilino)-2-carbamoyl-5-fluorophenoxy]phenyl]carbamic acid
CID 140561724
2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909312
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981
6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid
CID 140561725
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
CID 140561749

Frequently Asked Questions

What is the IUPAC name of [3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid?
The IUPAC name of [3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid (CID 150134423) is [3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid.
What is the SMILES notation for [3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid?
The canonical SMILES for [3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid is NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NC(=O)O)c1.
What is the InChIKey of [3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid?
The InChIKey is FBXZIJPGXSWQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2IN3O4/c21-10-6-16(26-15-5-4-11(23)8-14(15)22)18(19(24)27)17(7-10)30-13-3-1-2-12(9-13)25-20(28)29/h1-9,25-26H,(H2,24,27)(H,28,29).
What are the key properties of [3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid?
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid has a molecular weight of 525.25 g/mol, XLogP of 5.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid is sourced from PubChem (CID 150134423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).