2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one

C20H16O5 — CID 70157356

IUPAC2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one
SMILESCc1ccc2oc(C3=COC(Cc4ccccc4)O3)c(O)c(=O)c2c1
InChIInChI=1S/C20H16O5/c1-12-7-8-15-14(9-12)18(21)19(22)20(25-15)16-11-23-17(24-16)10-13-5-3-2-4-6-13/h2-9,11,17,22H,10H2,1H3
InChIKeyANXJWKMGBUYBMZ-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.72
Rot. Bonds3

About 2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one

2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one (PubChem CID 70157356) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one.

Molecular Properties

Compound Name2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one
PubChem CID70157356
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one
SMILESCc1ccc2oc(C3=COC(Cc4ccccc4)O3)c(O)c(=O)c2c1
InChIInChI=1S/C20H16O5/c1-12-7-8-15-14(9-12)18(21)19(22)20(25-15)16-11-23-17(24-16)10-13-5-3-2-4-6-13/h2-9,11,17,22H,10H2,1H3
InChIKeyANXJWKMGBUYBMZ-UHFFFAOYSA-N
XLogP3.72
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-7-methoxychromen-4-one
CID 70154511
1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea
CID 70155895
N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxo-3-phenylmethoxychromen-6-yl]acetamide
CID 66845110
N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide
CID 66845540
N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride
CID 66845539
2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride
CID 87176963
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one
CID 18372894
5-methyl-2-phenyl-1-benzofuran-3-ol
CID 71372497
2-(2,4-dichlorophenyl)-3-hydroxy-6-methylchromen-4-one
CID 7729084
3-iodo-6-methyl-2-phenylchromen-4-one
CID 164665609
2-benzyl-1-(4-hydroxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5070099
3-[(2-hydroxy-5-methylphenyl)methyl]-6-methyl-2-phenylchromen-4-one
CID 152720481

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one?
The IUPAC name of 2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one (CID 70157356) is 2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one.
What is the SMILES notation for 2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one?
The canonical SMILES for 2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one is Cc1ccc2oc(C3=COC(Cc4ccccc4)O3)c(O)c(=O)c2c1.
What is the InChIKey of 2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one?
The InChIKey is ANXJWKMGBUYBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-12-7-8-15-14(9-12)18(21)19(22)20(25-15)16-11-23-17(24-16)10-13-5-3-2-4-6-13/h2-9,11,17,22H,10H2,1H3.
What are the key properties of 2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one?
2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one has a molecular weight of 336.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one is sourced from PubChem (CID 70157356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).