[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate

C19H16O7 — CID 44610153

IUPAC[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIInChI=1S/C19H16O7/c1-9(2)19(24)26-17-7-11(20)6-16-18(17)14(23)8-15(25-16)10-3-4-12(21)13(22)5-10/h3-9,20-22H,1-2H3
InChIKeyPQFJRDPDYDMRGJ-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.14
Rot. Bonds3

About [2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate

[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate (PubChem CID 44610153) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate
PubChem CID44610153
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIInChI=1S/C19H16O7/c1-9(2)19(24)26-17-7-11(20)6-16-18(17)14(23)8-15(25-16)10-3-4-12(21)13(22)5-10/h3-9,20-22H,1-2H3
InChIKeyPQFJRDPDYDMRGJ-UHFFFAOYSA-N
XLogP3.14
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxyphenyl)-5-ethoxy-7-hydroxychromen-4-one
CID 44610309
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one
CID 170366896
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate
CID 5482939
[5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate
CID 19049260
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163014046
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) benzoate
CID 11068297
5,7-dihydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]chromen-4-one
CID 71314865
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate
CID 11035561
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromen-4-one
CID 69325736
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977672
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate (CID 44610153) is [2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate is CC(C)C(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate?
The InChIKey is PQFJRDPDYDMRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-9(2)19(24)26-17-7-11(20)6-16-18(17)14(23)8-15(25-16)10-3-4-12(21)13(22)5-10/h3-9,20-22H,1-2H3.
What are the key properties of [2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate?
[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate has a molecular weight of 356.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate is sourced from PubChem (CID 44610153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).