4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene

C27H28FIO2 — CID 70420957

IUPAC4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene
SMILESCCOc1ccc(C2(CCCc3ccc(F)c(Oc4ccccc4)c3)CCC2I)cc1
InChIInChI=1S/C27H28FIO2/c1-2-30-22-13-11-21(12-14-22)27(18-16-26(27)29)17-6-7-20-10-15-24(28)25(19-20)31-23-8-4-3-5-9-23/h3-5,8-15,19,26H,2,6-7,16-18H2,1H3
InChIKeyBPFHDWKKOLVDLO-UHFFFAOYSA-N
MW530.42 g/mol
LogP7.87
Rot. Bonds9

About 4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene

4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene (PubChem CID 70420957) has the molecular formula C27H28FIO2 and a molecular weight of 530.42 g/mol. Its IUPAC name is 4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene
PubChem CID70420957
Molecular FormulaC27H28FIO2
Molecular Weight530.42 g/mol
Exact Mass530.11
IUPAC Name4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene
SMILESCCOc1ccc(C2(CCCc3ccc(F)c(Oc4ccccc4)c3)CCC2I)cc1
InChIInChI=1S/C27H28FIO2/c1-2-30-22-13-11-21(12-14-22)27(18-16-26(27)29)17-6-7-20-10-15-24(28)25(19-20)31-23-8-4-3-5-9-23/h3-5,8-15,19,26H,2,6-7,16-18H2,1H3
InChIKeyBPFHDWKKOLVDLO-UHFFFAOYSA-N
XLogP7.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 143888632
CID 143888632
4-[3-[1-(4-chlorophenyl)cyclopropyl]propyl]-1-fluoro-2-phenoxybenzene
CID 21269893
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
2-(4-fluoro-3-phenoxyphenyl)ethanamine
CID 170887829
2-(4-bromophenoxy)-4-[4-(4-ethoxyphenyl)-4-methylpentyl]-1-fluorobenzene
CID 21269692
4-(4-cyclopropyl-5,5,5-trifluoropentyl)-1-fluoro-2-phenoxybenzene
CID 174257785
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778
1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70412699
4-[[2-(4-ethoxyphenyl)-3,3,3-trifluoro-2-methoxypropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516985
cyclopropyl 2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxy-2-methylbutanoate
CID 70013522
2-ethoxy-1-fluoro-4-[3-(2-fluorophenoxy)propyl]benzene
CID 137452329

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene?
The IUPAC name of 4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene (CID 70420957) is 4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene is CCOc1ccc(C2(CCCc3ccc(F)c(Oc4ccccc4)c3)CCC2I)cc1.
What is the InChIKey of 4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene?
The InChIKey is BPFHDWKKOLVDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FIO2/c1-2-30-22-13-11-21(12-14-22)27(18-16-26(27)29)17-6-7-20-10-15-24(28)25(19-20)31-23-8-4-3-5-9-23/h3-5,8-15,19,26H,2,6-7,16-18H2,1H3.
What are the key properties of 4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene?
4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene has a molecular weight of 530.42 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 70420957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).