methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate

C12H13FINO3 — CID 39704784

IUPACmethyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(F)cc1I
InChIInChI=1S/C12H13FINO3/c1-18-11(16)3-2-6-15-12(17)9-5-4-8(13)7-10(9)14/h4-5,7H,2-3,6H2,1H3,(H,15,17)
InChIKeyBPMGHWBDLCRDEA-UHFFFAOYSA-N
MW365.14 g/mol
LogP2.11
Rot. Bonds5

About methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate

methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate (PubChem CID 39704784) has the molecular formula C12H13FINO3 and a molecular weight of 365.14 g/mol. Its IUPAC name is methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate
PubChem CID39704784
Molecular FormulaC12H13FINO3
Molecular Weight365.14 g/mol
Exact Mass364.99
IUPAC Namemethyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(F)cc1I
InChIInChI=1S/C12H13FINO3/c1-18-11(16)3-2-6-15-12(17)9-5-4-8(13)7-10(9)14/h4-5,7H,2-3,6H2,1H3,(H,15,17)
InChIKeyBPMGHWBDLCRDEA-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.14
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluoro-2-iodobenzoyl)amino]propanoic acid
CID 115596361
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
N-[4-(4-chloroanilino)-4-oxobutyl]-4-fluoro-2-iodobenzamide
CID 55861961
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate
CID 67654054
N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide
CID 112702489
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
N-(2,2-dimethylbutyl)-4-fluoro-2-iodobenzamide
CID 106547719
5-fluoro-2-hydroxy-N-(4-methoxybutyl)benzamide
CID 79523733
4-fluoro-2-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 47040952
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate (CID 39704784) is methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate is COC(=O)CCCNC(=O)c1ccc(F)cc1I.
What is the InChIKey of methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate?
The InChIKey is BPMGHWBDLCRDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FINO3/c1-18-11(16)3-2-6-15-12(17)9-5-4-8(13)7-10(9)14/h4-5,7H,2-3,6H2,1H3,(H,15,17).
What are the key properties of methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate?
methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate has a molecular weight of 365.14 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate is sourced from PubChem (CID 39704784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).