ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate

C12H13FINO4 — CID 135307194

IUPACethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate
SMILESCCOC(=O)CC(C[N+](=O)[O-])c1cc(F)cc(I)c1
InChIInChI=1S/C12H13FINO4/c1-2-19-12(16)5-9(7-15(17)18)8-3-10(13)6-11(14)4-8/h3-4,6,9H,2,5,7H2,1H3
InChIKeySLUZAVMIKFSRSL-UHFFFAOYSA-N
MW381.14 g/mol
LogP2.74
Rot. Bonds6

About ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate

ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate (PubChem CID 135307194) has the molecular formula C12H13FINO4 and a molecular weight of 381.14 g/mol. Its IUPAC name is ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate
PubChem CID135307194
Molecular FormulaC12H13FINO4
Molecular Weight381.14 g/mol
Exact Mass380.99
IUPAC Nameethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate
SMILESCCOC(=O)CC(C[N+](=O)[O-])c1cc(F)cc(I)c1
InChIInChI=1S/C12H13FINO4/c1-2-19-12(16)5-9(7-15(17)18)8-3-10(13)6-11(14)4-8/h3-4,6,9H,2,5,7H2,1H3
InChIKeySLUZAVMIKFSRSL-UHFFFAOYSA-N
XLogP2.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.14
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 169425351
4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate
CID 86629740
1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate
CID 177445686
ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171897215
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate
CID 70036255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate?
The IUPAC name of ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate (CID 135307194) is ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate.
What is the SMILES notation for ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate?
The canonical SMILES for ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate is CCOC(=O)CC(C[N+](=O)[O-])c1cc(F)cc(I)c1.
What is the InChIKey of ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate?
The InChIKey is SLUZAVMIKFSRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FINO4/c1-2-19-12(16)5-9(7-15(17)18)8-3-10(13)6-11(14)4-8/h3-4,6,9H,2,5,7H2,1H3.
What are the key properties of ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate?
ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate has a molecular weight of 381.14 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate is sourced from PubChem (CID 135307194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).