3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

C19H18O7 — CID 118711941

IUPAC3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILESCCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C19H18O7/c1-2-3-6-25-19-17(24)16-14(23)8-11(20)9-15(16)26-18(19)10-4-5-12(21)13(22)7-10/h4-5,7-9,20-23H,2-3,6H2,1H3
InChIKeyWIIYQYWAPDCDNA-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.46
Rot. Bonds5

About 3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 118711941) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is 3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
PubChem CID118711941
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Name3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILESCCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C19H18O7/c1-2-3-6-25-19-17(24)16-14(23)8-11(20)9-15(16)26-18(19)10-4-5-12(21)13(22)7-10/h4-5,7-9,20-23H,2-3,6H2,1H3
InChIKeyWIIYQYWAPDCDNA-UHFFFAOYSA-N
XLogP3.46
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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] butanoate
CID 5482938
N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide
CID 137399154
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[(1S,2R)-2-[4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxybutanoylamino]cyclohexyl]butanamide
CID 137399188
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate
CID 5482939
potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate
CID 174799819
2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one
CID 19697252
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5320477
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 54174440
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxychromen-4-one
CID 163008904

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The IUPAC name of 3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 118711941) is 3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The canonical SMILES for 3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is CCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of 3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The InChIKey is WIIYQYWAPDCDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7/c1-2-3-6-25-19-17(24)16-14(23)8-11(20)9-15(16)26-18(19)10-4-5-12(21)13(22)7-10/h4-5,7-9,20-23H,2-3,6H2,1H3.
What are the key properties of 3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 358.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 118711941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).