3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid

C18H17F2IN2O4 — CID 22243958

IUPAC3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)NC(C)CO)c(F)c1F
InChIInChI=1S/C18H17F2IN2O4/c1-8-5-10(21)3-4-13(8)23-16-12(18(26)27)6-11(14(19)15(16)20)17(25)22-9(2)7-24/h3-6,9,23-24H,7H2,1-2H3,(H,22,25)(H,26,27)
InChIKeySUMDMGVJFXGUDB-UHFFFAOYSA-N
MW490.24 g/mol
LogP3.43
Rot. Bonds6

About 3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid

3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 22243958) has the molecular formula C18H17F2IN2O4 and a molecular weight of 490.24 g/mol. Its IUPAC name is 3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid
PubChem CID22243958
Molecular FormulaC18H17F2IN2O4
Molecular Weight490.24 g/mol
Exact Mass490.02
IUPAC Name3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)NC(C)CO)c(F)c1F
InChIInChI=1S/C18H17F2IN2O4/c1-8-5-10(21)3-4-13(8)23-16-12(18(26)27)6-11(14(19)15(16)20)17(25)22-9(2)7-24/h3-6,9,23-24H,7H2,1-2H3,(H,22,25)(H,26,27)
InChIKeySUMDMGVJFXGUDB-UHFFFAOYSA-N
XLogP3.43
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.24
LogP ≤ 53.43
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

3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243987
3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 87903696
5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243942
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286146
5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244042
5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 91015235
3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244059
3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid
CID 22244041
3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243974
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
CID 87903700
5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286528
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid?
The IUPAC name of 3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid (CID 22243958) is 3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)NC(C)CO)c(F)c1F.
What is the InChIKey of 3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid?
The InChIKey is SUMDMGVJFXGUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2IN2O4/c1-8-5-10(21)3-4-13(8)23-16-12(18(26)27)6-11(14(19)15(16)20)17(25)22-9(2)7-24/h3-6,9,23-24H,7H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid?
3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 490.24 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 22243958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).