3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one

C14H13ClO5 — CID 24774549

IUPAC3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one
SMILESC=CCc1c(OCOC)cc2occ(Cl)c(=O)c2c1O
InChIInChI=1S/C14H13ClO5/c1-3-4-8-10(20-7-18-2)5-11-12(13(8)16)14(17)9(15)6-19-11/h3,5-6,16H,1,4,7H2,2H3
InChIKeyLPRLQSFIKZBJIM-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.86
Rot. Bonds5

About 3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one

3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one (PubChem CID 24774549) has the molecular formula C14H13ClO5 and a molecular weight of 296.71 g/mol. Its IUPAC name is 3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one.

Molecular Properties

Compound Name3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one
PubChem CID24774549
Molecular FormulaC14H13ClO5
Molecular Weight296.71 g/mol
Exact Mass296.05
IUPAC Name3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one
SMILESC=CCc1c(OCOC)cc2occ(Cl)c(=O)c2c1O
InChIInChI=1S/C14H13ClO5/c1-3-4-8-10(20-7-18-2)5-11-12(13(8)16)14(17)9(15)6-19-11/h3,5-6,16H,1,4,7H2,2H3
InChIKeyLPRLQSFIKZBJIM-UHFFFAOYSA-N
XLogP2.86
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one?
The IUPAC name of 3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one (CID 24774549) is 3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one.
What is the SMILES notation for 3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one?
The canonical SMILES for 3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one is C=CCc1c(OCOC)cc2occ(Cl)c(=O)c2c1O.
What is the InChIKey of 3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one?
The InChIKey is LPRLQSFIKZBJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5/c1-3-4-8-10(20-7-18-2)5-11-12(13(8)16)14(17)9(15)6-19-11/h3,5-6,16H,1,4,7H2,2H3.
What are the key properties of 3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one?
3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one has a molecular weight of 296.71 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-hydroxy-7-(methoxymethoxy)-6-prop-2-enylchromen-4-one is sourced from PubChem (CID 24774549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).