4-iodo-3-prop-2-enoxyxanthen-9-one

C16H11IO3 — CID 13162889

IUPAC4-iodo-3-prop-2-enoxyxanthen-9-one
SMILESC=CCOc1ccc2c(=O)c3ccccc3oc2c1I
InChIInChI=1S/C16H11IO3/c1-2-9-19-13-8-7-11-15(18)10-5-3-4-6-12(10)20-16(11)14(13)17/h2-8H,1,9H2
InChIKeyZMUVUCCXLVPQOJ-UHFFFAOYSA-N
MW378.17 g/mol
LogP4.12
Rot. Bonds3

About 4-iodo-3-prop-2-enoxyxanthen-9-one

4-iodo-3-prop-2-enoxyxanthen-9-one (PubChem CID 13162889) has the molecular formula C16H11IO3 and a molecular weight of 378.17 g/mol. Its IUPAC name is 4-iodo-3-prop-2-enoxyxanthen-9-one.

Molecular Properties

Compound Name4-iodo-3-prop-2-enoxyxanthen-9-one
PubChem CID13162889
Molecular FormulaC16H11IO3
Molecular Weight378.17 g/mol
Exact Mass377.98
IUPAC Name4-iodo-3-prop-2-enoxyxanthen-9-one
SMILESC=CCOc1ccc2c(=O)c3ccccc3oc2c1I
InChIInChI=1S/C16H11IO3/c1-2-9-19-13-8-7-11-15(18)10-5-3-4-6-12(10)20-16(11)14(13)17/h2-8H,1,9H2
InChIKeyZMUVUCCXLVPQOJ-UHFFFAOYSA-N
XLogP4.12
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-prop-2-enylxanthen-9-one
CID 19102968
4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride
CID 44570782
4-(9-oxoxanthen-4-yl)xanthen-9-one
CID 58280681
3-hydroxy-2-methoxy-4-prop-2-enylxanthen-9-one
CID 172638269
4-ethylxanthen-9-one
CID 15075530
1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one
CID 71545036
1-ethenyl-4-methoxyxanthen-9-one
CID 11391100
5-methoxy-1,3-bis(prop-2-enoxy)xanthen-9-one
CID 71334079
propane;xanthen-9-one
CID 90876458
2,4-diiodoxanthen-9-one
CID 172504971
4-chloro-3-hydroxyxanthen-9-one
CID 15617000
4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one
CID 59094098

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-prop-2-enoxyxanthen-9-one?
The IUPAC name of 4-iodo-3-prop-2-enoxyxanthen-9-one (CID 13162889) is 4-iodo-3-prop-2-enoxyxanthen-9-one.
What is the SMILES notation for 4-iodo-3-prop-2-enoxyxanthen-9-one?
The canonical SMILES for 4-iodo-3-prop-2-enoxyxanthen-9-one is C=CCOc1ccc2c(=O)c3ccccc3oc2c1I.
What is the InChIKey of 4-iodo-3-prop-2-enoxyxanthen-9-one?
The InChIKey is ZMUVUCCXLVPQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IO3/c1-2-9-19-13-8-7-11-15(18)10-5-3-4-6-12(10)20-16(11)14(13)17/h2-8H,1,9H2.
What are the key properties of 4-iodo-3-prop-2-enoxyxanthen-9-one?
4-iodo-3-prop-2-enoxyxanthen-9-one has a molecular weight of 378.17 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-prop-2-enoxyxanthen-9-one is sourced from PubChem (CID 13162889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).