3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one

C28H25FO5 — CID 2024211

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1ccc(F)cc1
InChIInChI=1S/C28H25FO5/c1-3-4-19-13-22-25(15-24(19)33-16-18-5-8-21(29)9-6-18)34-17(2)27(28(22)30)20-7-10-23-26(14-20)32-12-11-31-23/h5-10,13-15H,3-4,11-12,16H2,1-2H3
InChIKeyJWHNNLOUKULDOQ-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.21
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one (PubChem CID 2024211) has the molecular formula C28H25FO5 and a molecular weight of 460.50 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one
PubChem CID2024211
Molecular FormulaC28H25FO5
Molecular Weight460.50 g/mol
Exact Mass460.17
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1ccc(F)cc1
InChIInChI=1S/C28H25FO5/c1-3-4-19-13-22-25(15-24(19)33-16-18-5-8-21(29)9-6-18)34-17(2)27(28(22)30)20-7-10-23-26(14-20)32-12-11-31-23/h5-10,13-15H,3-4,11-12,16H2,1-2H3
InChIKeyJWHNNLOUKULDOQ-UHFFFAOYSA-N
XLogP6.21
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one (CID 2024211) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one is CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1ccc(F)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one?
The InChIKey is JWHNNLOUKULDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FO5/c1-3-4-19-13-22-25(15-24(19)33-16-18-5-8-21(29)9-6-18)34-17(2)27(28(22)30)20-7-10-23-26(14-20)32-12-11-31-23/h5-10,13-15H,3-4,11-12,16H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one has a molecular weight of 460.50 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one is sourced from PubChem (CID 2024211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).