3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene

C18H11IO — CID 156773549

IUPAC3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
SMILESIc1ccc(C2=Cc3cccc4cccc(c34)O2)cc1
InChIInChI=1S/C18H11IO/c19-15-9-7-12(8-10-15)17-11-14-5-1-3-13-4-2-6-16(20-17)18(13)14/h1-11H
InChIKeyRVBUFQSOSZFDBF-UHFFFAOYSA-N
MW370.19 g/mol
LogP5.33
Rot. Bonds1

About 3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene

3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene (PubChem CID 156773549) has the molecular formula C18H11IO and a molecular weight of 370.19 g/mol. Its IUPAC name is 3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene.

Molecular Properties

Compound Name3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
PubChem CID156773549
Molecular FormulaC18H11IO
Molecular Weight370.19 g/mol
Exact Mass369.99
IUPAC Name3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
SMILESIc1ccc(C2=Cc3cccc4cccc(c34)O2)cc1
InChIInChI=1S/C18H11IO/c19-15-9-7-12(8-10-15)17-11-14-5-1-3-13-4-2-6-16(20-17)18(13)14/h1-11H
InChIKeyRVBUFQSOSZFDBF-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.19
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid
CID 14091958
2,6-bis(4-iodophenyl)pyridine
CID 151922265
1-phenylacenaphthylene
CID 13119282
3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol
CID 142428187
3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 147759134
4-(4-iodophenyl)-N-[4-(4-iodophenyl)phenyl]-N-phenylaniline
CID 139751422
acenaphthylen-1-yl(trimethyl)silane
CID 12548324
2-methylphenalen-1-one
CID 15695099
2-aminophenalen-1-one
CID 13013288
acenaphthylene;benzene
CID 161131509
1-[(4-iodophenyl)methyl]benzo[cd]indol-2-one
CID 65491106
4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 164937047

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The IUPAC name of 3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene (CID 156773549) is 3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene.
What is the SMILES notation for 3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The canonical SMILES for 3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene is Ic1ccc(C2=Cc3cccc4cccc(c34)O2)cc1.
What is the InChIKey of 3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The InChIKey is RVBUFQSOSZFDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11IO/c19-15-9-7-12(8-10-15)17-11-14-5-1-3-13-4-2-6-16(20-17)18(13)14/h1-11H.
What are the key properties of 3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene has a molecular weight of 370.19 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene is sourced from PubChem (CID 156773549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).