2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one

C18H16O5 — CID 66521692

IUPAC2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one
SMILESCCCc1ccc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIInChI=1S/C18H16O5/c1-2-3-10-4-7-15-12(8-10)16(21)17(22)18(23-15)11-5-6-13(19)14(20)9-11/h4-9,19-20,22H,2-3H2,1H3
InChIKeyQELDXVFKTAGVAT-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.53
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one

2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one (PubChem CID 66521692) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one
PubChem CID66521692
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one
SMILESCCCc1ccc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIInChI=1S/C18H16O5/c1-2-3-10-4-7-15-12(8-10)16(21)17(22)18(23-15)11-5-6-13(19)14(20)9-11/h4-9,19-20,22H,2-3H2,1H3
InChIKeyQELDXVFKTAGVAT-UHFFFAOYSA-N
XLogP3.53
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.53
H-Bond Donors ≤ 53
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

3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one
CID 58307678
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one
CID 18372894
3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one
CID 58307669
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-nitrosochromen-4-one
CID 137100206
[2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium
CID 101356092
2-(3-chloro-4-hydroxyphenyl)-6-hydroxy-3-propylchromen-4-one
CID 21283901
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one
CID 19697252
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one
CID 18345210
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one (CID 66521692) is 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one is CCCc1ccc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one?
The InChIKey is QELDXVFKTAGVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-2-3-10-4-7-15-12(8-10)16(21)17(22)18(23-15)11-5-6-13(19)14(20)9-11/h4-9,19-20,22H,2-3H2,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one?
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one has a molecular weight of 312.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one is sourced from PubChem (CID 66521692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).