7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one

C16H12O5 — CID 5400219

IUPAC7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one
SMILESCc1oc2c(O)c(O)ccc2c(=O)c1Oc1ccccc1
InChIInChI=1S/C16H12O5/c1-9-15(21-10-5-3-2-4-6-10)13(18)11-7-8-12(17)14(19)16(11)20-9/h2-8,17,19H,1H3
InChIKeyWOQXPLPDTBCBCT-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.30
Rot. Bonds2

About 7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one

7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one (PubChem CID 5400219) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one.

Molecular Properties

Compound Name7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one
PubChem CID5400219
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one
SMILESCc1oc2c(O)c(O)ccc2c(=O)c1Oc1ccccc1
InChIInChI=1S/C16H12O5/c1-9-15(21-10-5-3-2-4-6-10)13(18)11-7-8-12(17)14(19)16(11)20-9/h2-8,17,19H,1H3
InChIKeyWOQXPLPDTBCBCT-UHFFFAOYSA-N
XLogP3.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one
CID 985362
[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl-dimethylazanium
CID 7523443
7-hydroxy-2-methyl-3-(4-phenylphenoxy)chromen-4-one
CID 5408165
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
8-[(dimethylamino)methyl]-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5412998
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
7,8-dihydroxy-2-phenylchromen-4-one
CID 1880
methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
CID 7562300
2-methyl-3-phenoxybenzene-1,4-diol
CID 22159501
2-methyl-3-phenoxy-7-[(1S)-1-phenylethoxy]chromen-4-one
CID 1109327
4,7,8-trihydroxy-3-methylchromen-2-one
CID 57357781
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one?
The IUPAC name of 7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one (CID 5400219) is 7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one.
What is the SMILES notation for 7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one?
The canonical SMILES for 7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one is Cc1oc2c(O)c(O)ccc2c(=O)c1Oc1ccccc1.
What is the InChIKey of 7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one?
The InChIKey is WOQXPLPDTBCBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-9-15(21-10-5-3-2-4-6-10)13(18)11-7-8-12(17)14(19)16(11)20-9/h2-8,17,19H,1H3.
What are the key properties of 7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one?
7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one has a molecular weight of 284.27 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-2-methyl-3-phenoxychromen-4-one is sourced from PubChem (CID 5400219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).