2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one

C16H12Cl2O5 — CID 129013800

IUPAC2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one
SMILESO=C1CC(c2ccc(O)cc2)(C(Cl)Cl)Oc2cc(O)cc(O)c21
InChIInChI=1S/C16H12Cl2O5/c17-15(18)16(8-1-3-9(19)4-2-8)7-12(22)14-11(21)5-10(20)6-13(14)23-16/h1-6,15,19-21H,7H2
InChIKeyYXTXYWHIADWVLI-UHFFFAOYSA-N
MW355.17 g/mol
LogP3.47
Rot. Bonds2

About 2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one

2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one (PubChem CID 129013800) has the molecular formula C16H12Cl2O5 and a molecular weight of 355.17 g/mol. Its IUPAC name is 2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one.

Molecular Properties

Compound Name2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one
PubChem CID129013800
Molecular FormulaC16H12Cl2O5
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Name2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one
SMILESO=C1CC(c2ccc(O)cc2)(C(Cl)Cl)Oc2cc(O)cc(O)c21
InChIInChI=1S/C16H12Cl2O5/c17-15(18)16(8-1-3-9(19)4-2-8)7-12(22)14-11(21)5-10(20)6-13(14)23-16/h1-6,15,19-21H,7H2
InChIKeyYXTXYWHIADWVLI-UHFFFAOYSA-N
XLogP3.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-2-[(E)-pent-1-enyl]-3H-chromen-4-one
CID 171393850
2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
CID 25094513
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
(2R)-5,7-dihydroxy-2-methyl-2-[(2S)-5-oxooxolan-2-yl]-3H-chromen-4-one
CID 122226368
(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
CID 162868592
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 10356745
benzene;5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 143992142
2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 169195853
2-(3,5-dichloro-4-hydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 169195842
(2R)-2,4,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-one
CID 91270469
5,7-dihydroxy-2-methyl-2,3-dihydrochromen-4-one;phenol
CID 162376835

Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one?
The IUPAC name of 2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one (CID 129013800) is 2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one.
What is the SMILES notation for 2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one?
The canonical SMILES for 2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one is O=C1CC(c2ccc(O)cc2)(C(Cl)Cl)Oc2cc(O)cc(O)c21.
What is the InChIKey of 2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one?
The InChIKey is YXTXYWHIADWVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O5/c17-15(18)16(8-1-3-9(19)4-2-8)7-12(22)14-11(21)5-10(20)6-13(14)23-16/h1-6,15,19-21H,7H2.
What are the key properties of 2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one?
2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one has a molecular weight of 355.17 g/mol, XLogP of 3.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one is sourced from PubChem (CID 129013800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).