2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one

C18H16O7 — CID 91669171

IUPAC2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
SMILESCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C18H16O7/c1-2-5-24-18-16(23)15-13(22)7-10(19)8-14(15)25-17(18)9-3-4-11(20)12(21)6-9/h3-4,6-8,19-22H,2,5H2,1H3
InChIKeyMEZFHISVIISPBT-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.07
Rot. Bonds4

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one (PubChem CID 91669171) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
PubChem CID91669171
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
SMILESCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C18H16O7/c1-2-5-24-18-16(23)15-13(22)7-10(19)8-14(15)25-17(18)9-3-4-11(20)12(21)6-9/h3-4,6-8,19-22H,2,5H2,1H3
InChIKeyMEZFHISVIISPBT-UHFFFAOYSA-N
XLogP3.07
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one
CID 19697252
N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide
CID 137399154
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
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)-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-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one
CID 177252141
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 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one (CID 91669171) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one is CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one?
The InChIKey is MEZFHISVIISPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7/c1-2-5-24-18-16(23)15-13(22)7-10(19)8-14(15)25-17(18)9-3-4-11(20)12(21)6-9/h3-4,6-8,19-22H,2,5H2,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one?
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one has a molecular weight of 344.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one is sourced from PubChem (CID 91669171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).