6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one

C18H13ClO5 — CID 58913613

IUPAC6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one
SMILESCc1oc2cc(O)c(Cl)cc2c(=O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13ClO5/c1-9-17(10-2-3-14-16(6-10)23-5-4-22-14)18(21)11-7-12(19)13(20)8-15(11)24-9/h2-3,6-8,20H,4-5H2,1H3
InChIKeyHJLQKYDBBCPGCL-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.90
Rot. Bonds1

About 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one

6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one (PubChem CID 58913613) has the molecular formula C18H13ClO5 and a molecular weight of 344.75 g/mol. Its IUPAC name is 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one.

Molecular Properties

Compound Name6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one
PubChem CID58913613
Molecular FormulaC18H13ClO5
Molecular Weight344.75 g/mol
Exact Mass344.05
IUPAC Name6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one
SMILESCc1oc2cc(O)c(Cl)cc2c(=O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13ClO5/c1-9-17(10-2-3-14-16(6-10)23-5-4-22-14)18(21)11-7-12(19)13(20)8-15(11)24-9/h2-3,6-8,20H,4-5H2,1H3
InChIKeyHJLQKYDBBCPGCL-UHFFFAOYSA-N
XLogP3.90
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one?
The IUPAC name of 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one (CID 58913613) is 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one.
What is the SMILES notation for 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one?
The canonical SMILES for 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one is Cc1oc2cc(O)c(Cl)cc2c(=O)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one?
The InChIKey is HJLQKYDBBCPGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO5/c1-9-17(10-2-3-14-16(6-10)23-5-4-22-14)18(21)11-7-12(19)13(20)8-15(11)24-9/h2-3,6-8,20H,4-5H2,1H3.
What are the key properties of 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one?
6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one has a molecular weight of 344.75 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one is sourced from PubChem (CID 58913613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).