4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one

C14H11IO2 — CID 139393005

IUPAC4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one
SMILESC=C/C=C\c1c(C)oc(=O)c2cccc(I)c12
InChIInChI=1S/C14H11IO2/c1-3-4-6-10-9(2)17-14(16)11-7-5-8-12(15)13(10)11/h3-8H,1H2,2H3/b6-4-
InChIKeyOJEZGDVACAQLQC-XQRVVYSFSA-N
MW338.14 g/mol
LogP3.91
Rot. Bonds2

About 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one

4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one (PubChem CID 139393005) has the molecular formula C14H11IO2 and a molecular weight of 338.14 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one
PubChem CID139393005
Molecular FormulaC14H11IO2
Molecular Weight338.14 g/mol
Exact Mass337.98
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one
SMILESC=C/C=C\c1c(C)oc(=O)c2cccc(I)c12
InChIInChI=1S/C14H11IO2/c1-3-4-6-10-9(2)17-14(16)11-7-5-8-12(15)13(10)11/h3-8H,1H2,2H3/b6-4-
InChIKeyOJEZGDVACAQLQC-XQRVVYSFSA-N
XLogP3.91
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one (CID 139393005) is 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one is C=C/C=C\c1c(C)oc(=O)c2cccc(I)c12.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one?
The InChIKey is OJEZGDVACAQLQC-XQRVVYSFSA-N. The full InChI is InChI=1S/C14H11IO2/c1-3-4-6-10-9(2)17-14(16)11-7-5-8-12(15)13(10)11/h3-8H,1H2,2H3/b6-4-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one?
4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one has a molecular weight of 338.14 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one is sourced from PubChem (CID 139393005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).