1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate

C24H27IO2 — CID 158752999

IUPAC1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate
SMILESC=CC1CCc2ccccc21.CC(=O)OC/C=C\CCc1ccccc1I
InChIInChI=1S/C13H15IO2.C11H12/c1-11(15)16-10-6-2-3-7-12-8-4-5-9-13(12)14;1-2-9-7-8-10-5-3-4-6-11(9)10/h2,4-6,8-9H,3,7,10H2,1H3;2-6,9H,1,7-8H2/b6-2-;
InChIKeyINSFMUXKKGCWAY-FHERWMFHSA-N
MW474.38 g/mol
LogP6.25
Rot. Bonds6

About 1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate

1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate (PubChem CID 158752999) has the molecular formula C24H27IO2 and a molecular weight of 474.38 g/mol. Its IUPAC name is 1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate.

Molecular Properties

Compound Name1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate
PubChem CID158752999
Molecular FormulaC24H27IO2
Molecular Weight474.38 g/mol
Exact Mass474.11
IUPAC Name1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate
SMILESC=CC1CCc2ccccc21.CC(=O)OC/C=C\CCc1ccccc1I
InChIInChI=1S/C13H15IO2.C11H12/c1-11(15)16-10-6-2-3-7-12-8-4-5-9-13(12)14;1-2-9-7-8-10-5-3-4-6-11(9)10/h2,4-6,8-9H,3,7,10H2,1H3;2-6,9H,1,7-8H2/b6-2-;
InChIKeyINSFMUXKKGCWAY-FHERWMFHSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate?
The IUPAC name of 1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate (CID 158752999) is 1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate.
What is the SMILES notation for 1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate?
The canonical SMILES for 1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate is C=CC1CCc2ccccc21.CC(=O)OC/C=C\CCc1ccccc1I.
What is the InChIKey of 1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate?
The InChIKey is INSFMUXKKGCWAY-FHERWMFHSA-N. The full InChI is InChI=1S/C13H15IO2.C11H12/c1-11(15)16-10-6-2-3-7-12-8-4-5-9-13(12)14;1-2-9-7-8-10-5-3-4-6-11(9)10/h2,4-6,8-9H,3,7,10H2,1H3;2-6,9H,1,7-8H2/b6-2-;.
What are the key properties of 1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate?
1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate has a molecular weight of 474.38 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate is sourced from PubChem (CID 158752999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).