3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one

C22H24O7 — CID 14873671

IUPAC3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one
SMILESCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O
InChIInChI=1S/C22H24O7/c1-5-6-7-13-19(25)18-16(26-2)11-17(27-3)21(28-4)22(18)29-20(13)12-8-9-14(23)15(24)10-12/h8-11,23-24H,5-7H2,1-4H3
InChIKeyAVVILECDXLRSJJ-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.24
Rot. Bonds7

About 3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one

3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one (PubChem CID 14873671) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one.

Molecular Properties

Compound Name3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one
PubChem CID14873671
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one
SMILESCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O
InChIInChI=1S/C22H24O7/c1-5-6-7-13-19(25)18-16(26-2)11-17(27-3)21(28-4)22(18)29-20(13)12-8-9-14(23)15(24)10-12/h8-11,23-24H,5-7H2,1-4H3
InChIKeyAVVILECDXLRSJJ-UHFFFAOYSA-N
XLogP4.24
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one?
The IUPAC name of 3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one (CID 14873671) is 3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one.
What is the SMILES notation for 3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one?
The canonical SMILES for 3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one is CCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O.
What is the InChIKey of 3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one?
The InChIKey is AVVILECDXLRSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7/c1-5-6-7-13-19(25)18-16(26-2)11-17(27-3)21(28-4)22(18)29-20(13)12-8-9-14(23)15(24)10-12/h8-11,23-24H,5-7H2,1-4H3.
What are the key properties of 3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one?
3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one has a molecular weight of 400.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one is sourced from PubChem (CID 14873671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).