[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate

C19H16O8 — CID 5482938

IUPAC[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
SMILESCCCC(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C19H16O8/c1-2-3-15(24)27-19-17(25)16-13(23)7-10(20)8-14(16)26-18(19)9-4-5-11(21)12(22)6-9/h4-8,20-23H,2-3H2,1H3
InChIKeyCYVCXILUUNVMAQ-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.99
Rot. Bonds4

About [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate (PubChem CID 5482938) has the molecular formula C19H16O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
PubChem CID5482938
Molecular FormulaC19H16O8
Molecular Weight372.33 g/mol
Exact Mass372.08
IUPAC Name[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
SMILESCCCC(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C19H16O8/c1-2-3-15(24)27-19-17(25)16-13(23)7-10(20)8-14(16)26-18(19)9-4-5-11(21)12(22)6-9/h4-8,20-23H,2-3H2,1H3
InChIKeyCYVCXILUUNVMAQ-UHFFFAOYSA-N
XLogP2.99
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate
CID 5482939
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
(4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid
CID 142727079
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate
CID 5464503
N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide
CID 137399154
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 54482449
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632254
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate (CID 5482938) is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate is CCCC(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate?
The InChIKey is CYVCXILUUNVMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O8/c1-2-3-15(24)27-19-17(25)16-13(23)7-10(20)8-14(16)26-18(19)9-4-5-11(21)12(22)6-9/h4-8,20-23H,2-3H2,1H3.
What are the key properties of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate?
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate has a molecular weight of 372.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate is sourced from PubChem (CID 5482938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).