methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate

C21H16F2INO4 — CID 66630459

IUPACmethyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(I)c(F)c1)NC(=O)c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H16F2INO4/c1-28-21(27)17(11-12-2-7-16(24)15(23)10-12)25-20(26)19-9-8-18(29-19)13-3-5-14(22)6-4-13/h2-10,17H,11H2,1H3,(H,25,26)
InChIKeyZIWGNCLZZBKWGN-UHFFFAOYSA-N
MW511.26 g/mol
LogP4.34
Rot. Bonds6

About methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate

methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate (PubChem CID 66630459) has the molecular formula C21H16F2INO4 and a molecular weight of 511.26 g/mol. Its IUPAC name is methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate
PubChem CID66630459
Molecular FormulaC21H16F2INO4
Molecular Weight511.26 g/mol
Exact Mass511.01
IUPAC Namemethyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(I)c(F)c1)NC(=O)c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H16F2INO4/c1-28-21(27)17(11-12-2-7-16(24)15(23)10-12)25-20(26)19-9-8-18(29-19)13-3-5-14(22)6-4-13/h2-10,17H,11H2,1H3,(H,25,26)
InChIKeyZIWGNCLZZBKWGN-UHFFFAOYSA-N
XLogP4.34
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.26
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-4-methylpentanoate
CID 3646174
5-(4-fluorophenyl)-N-propan-2-ylfuran-2-carboxamide
CID 4290851
ethyl 3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoate
CID 66630749
(2R)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]pentanedioic acid
CID 40814315
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
(2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 94317037
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
[2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate
CID 58032310
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
CID 69417562
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-(3-amino-2-methylpropyl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 119995910
methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 97242583

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate (CID 66630459) is methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate is COC(=O)C(Cc1ccc(I)c(F)c1)NC(=O)c1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate?
The InChIKey is ZIWGNCLZZBKWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2INO4/c1-28-21(27)17(11-12-2-7-16(24)15(23)10-12)25-20(26)19-9-8-18(29-19)13-3-5-14(22)6-4-13/h2-10,17H,11H2,1H3,(H,25,26).
What are the key properties of methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate?
methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate has a molecular weight of 511.26 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoro-4-iodophenyl)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate is sourced from PubChem (CID 66630459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).