2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one

C27H34O7 — CID 19697252

IUPAC2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one
SMILESCCCOc1cc2oc(-c3ccc(O)c(O)c3)c(OCCC)c(=O)c2c(OCCC)c1CCC
InChIInChI=1S/C27H34O7/c1-5-9-18-21(31-12-6-2)16-22-23(26(18)32-13-7-3)24(30)27(33-14-8-4)25(34-22)17-10-11-19(28)20(29)15-17/h10-11,15-16,28-29H,5-9,12-14H2,1-4H3
InChIKeyGFMZGAFYPMPAQS-UHFFFAOYSA-N
MW470.56 g/mol
LogP6.19
Rot. Bonds12

About 2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one

2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one (PubChem CID 19697252) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one
PubChem CID19697252
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one
SMILESCCCOc1cc2oc(-c3ccc(O)c(O)c3)c(OCCC)c(=O)c2c(OCCC)c1CCC
InChIInChI=1S/C27H34O7/c1-5-9-18-21(31-12-6-2)16-22-23(26(18)32-13-7-3)24(30)27(33-14-8-4)25(34-22)17-10-11-19(28)20(29)15-17/h10-11,15-16,28-29H,5-9,12-14H2,1-4H3
InChIKeyGFMZGAFYPMPAQS-UHFFFAOYSA-N
XLogP6.19
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 56.19
H-Bond Donors ≤ 52
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

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one
CID 18703867
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one
CID 91474028
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
CID 145041816
[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-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one
CID 66521692
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
CID 56955877
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride
CID 10645870

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one (CID 19697252) is 2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one is CCCOc1cc2oc(-c3ccc(O)c(O)c3)c(OCCC)c(=O)c2c(OCCC)c1CCC.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one?
The InChIKey is GFMZGAFYPMPAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O7/c1-5-9-18-21(31-12-6-2)16-22-23(26(18)32-13-7-3)24(30)27(33-14-8-4)25(34-22)17-10-11-19(28)20(29)15-17/h10-11,15-16,28-29H,5-9,12-14H2,1-4H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one?
2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one has a molecular weight of 470.56 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one is sourced from PubChem (CID 19697252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).