2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid

C21H22F2IN3O4 — CID 87903700

IUPAC2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)NCCN2CCOCC2)cc(C(=O)O)c(F)c1F
InChIInChI=1S/C21H22F2IN3O4/c1-12-10-13(24)2-3-16(12)26-19-15(11-14(21(29)30)17(22)18(19)23)20(28)25-4-5-27-6-8-31-9-7-27/h2-3,10-11,26H,4-9H2,1H3,(H,25,28)(H,29,30)
InChIKeyHSCNPGCBYCVMTR-UHFFFAOYSA-N
MW545.32 g/mol
LogP3.38
Rot. Bonds7

About 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid

2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid (PubChem CID 87903700) has the molecular formula C21H22F2IN3O4 and a molecular weight of 545.32 g/mol. Its IUPAC name is 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
PubChem CID87903700
Molecular FormulaC21H22F2IN3O4
Molecular Weight545.32 g/mol
Exact Mass545.06
IUPAC Name2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)NCCN2CCOCC2)cc(C(=O)O)c(F)c1F
InChIInChI=1S/C21H22F2IN3O4/c1-12-10-13(24)2-3-16(12)26-19-15(11-14(21(29)30)17(22)18(19)23)20(28)25-4-5-27-6-8-31-9-7-27/h2-3,10-11,26H,4-9H2,1H3,(H,25,28)(H,29,30)
InChIKeyHSCNPGCBYCVMTR-UHFFFAOYSA-N
XLogP3.38
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.32
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 87903739
4-fluoro-2-(4-iodo-2-methylanilino)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 10173990
5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244042
2-hydroxy-5-iodo-N-(2-morpholin-4-ylethyl)benzamide
CID 103600398
1-(4-iodo-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 23964682
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
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286146
2-methyl-N-(2-morpholin-4-ylethyl)-5-propan-2-ylbenzamide
CID 110764588
3-iodo-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 134052243
2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 110316989
2-methyl-N-[2-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 27241616

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid (CID 87903700) is 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)NCCN2CCOCC2)cc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid?
The InChIKey is HSCNPGCBYCVMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2IN3O4/c1-12-10-13(24)2-3-16(12)26-19-15(11-14(21(29)30)17(22)18(19)23)20(28)25-4-5-27-6-8-31-9-7-27/h2-3,10-11,26H,4-9H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid?
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid has a molecular weight of 545.32 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid is sourced from PubChem (CID 87903700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).