8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one

C16H9ClO5 — CID 146460580

IUPAC8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one
SMILESO=c1cc(-c2cc3c(cc2O)OCO3)oc2c(Cl)cccc12
InChIInChI=1S/C16H9ClO5/c17-10-3-1-2-8-11(18)5-13(22-16(8)10)9-4-14-15(6-12(9)19)21-7-20-14/h1-6,19H,7H2
InChIKeyYBFPKUJRGHOALZ-UHFFFAOYSA-N
MW316.70 g/mol
LogP3.55
Rot. Bonds1

About 8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one

8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one (PubChem CID 146460580) has the molecular formula C16H9ClO5 and a molecular weight of 316.70 g/mol. Its IUPAC name is 8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one.

Molecular Properties

Compound Name8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one
PubChem CID146460580
Molecular FormulaC16H9ClO5
Molecular Weight316.70 g/mol
Exact Mass316.01
IUPAC Name8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one
SMILESO=c1cc(-c2cc3c(cc2O)OCO3)oc2c(Cl)cccc12
InChIInChI=1S/C16H9ClO5/c17-10-3-1-2-8-11(18)5-13(22-16(8)10)9-4-14-15(6-12(9)19)21-7-20-14/h1-6,19H,7H2
InChIKeyYBFPKUJRGHOALZ-UHFFFAOYSA-N
XLogP3.55
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-2-(5-fluoro-2-hydroxyphenyl)chromen-4-one
CID 146460334
8-chloro-2-(2-hydroxy-5-methylphenyl)chromen-4-one
CID 146460462
2-(4-bromophenyl)-8-chlorochromen-4-one
CID 164809854
8-chloro-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 154647308
4-(8-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043700
[4-(8-chloro-4-oxochromen-2-yl)phenyl] hypobromite
CID 146493383
2-(2-hydroxyphenyl)-8-methylchromen-4-one
CID 90123995
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
CID 146460142
2-(2-chlorophenyl)benzo[h]chromen-4-one
CID 11266772
3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
CID 146460085
[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate
CID 146460592
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one?
The IUPAC name of 8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one (CID 146460580) is 8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one.
What is the SMILES notation for 8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one?
The canonical SMILES for 8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one is O=c1cc(-c2cc3c(cc2O)OCO3)oc2c(Cl)cccc12.
What is the InChIKey of 8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one?
The InChIKey is YBFPKUJRGHOALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO5/c17-10-3-1-2-8-11(18)5-13(22-16(8)10)9-4-14-15(6-12(9)19)21-7-20-14/h1-6,19H,7H2.
What are the key properties of 8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one?
8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one has a molecular weight of 316.70 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one is sourced from PubChem (CID 146460580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).