[(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate

C17H15IO2 — CID 89484176

IUPAC[(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate
SMILESC=Cc1ccccc1/C(COC(=O)I)=C1/C=CC=CC1
InChIInChI=1S/C17H15IO2/c1-2-13-8-6-7-11-15(13)16(12-20-17(18)19)14-9-4-3-5-10-14/h2-9,11H,1,10,12H2/b16-14-
InChIKeySAAIYDQRGITJTC-PEZBUJJGSA-N
MW378.21 g/mol
LogP5.17
Rot. Bonds4

About [(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate

[(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate (PubChem CID 89484176) has the molecular formula C17H15IO2 and a molecular weight of 378.21 g/mol. Its IUPAC name is [(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate.

Molecular Properties

Compound Name[(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate
PubChem CID89484176
Molecular FormulaC17H15IO2
Molecular Weight378.21 g/mol
Exact Mass378.01
IUPAC Name[(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate
SMILESC=Cc1ccccc1/C(COC(=O)I)=C1/C=CC=CC1
InChIInChI=1S/C17H15IO2/c1-2-13-8-6-7-11-15(13)16(12-20-17(18)19)14-9-4-3-5-10-14/h2-9,11H,1,10,12H2/b16-14-
InChIKeySAAIYDQRGITJTC-PEZBUJJGSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.21
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate?
The IUPAC name of [(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate (CID 89484176) is [(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate.
What is the SMILES notation for [(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate?
The canonical SMILES for [(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate is C=Cc1ccccc1/C(COC(=O)I)=C1/C=CC=CC1.
What is the InChIKey of [(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate?
The InChIKey is SAAIYDQRGITJTC-PEZBUJJGSA-N. The full InChI is InChI=1S/C17H15IO2/c1-2-13-8-6-7-11-15(13)16(12-20-17(18)19)14-9-4-3-5-10-14/h2-9,11H,1,10,12H2/b16-14-.
What are the key properties of [(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate?
[(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate has a molecular weight of 378.21 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-cyclohexa-2,4-dien-1-ylidene-2-(2-ethenylphenyl)ethyl] carboniodidate is sourced from PubChem (CID 89484176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).