2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one

C21H23NO6 — CID 24960482

IUPAC2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one
SMILESCC(C)NC[C@H](O)COc1ccc2c(=O)cc(-c3cc(O)cc(O)c3)oc2c1
InChIInChI=1S/C21H23NO6/c1-12(2)22-10-16(25)11-27-17-3-4-18-19(26)9-20(28-21(18)8-17)13-5-14(23)7-15(24)6-13/h3-9,12,16,22-25H,10-11H2,1-2H3/t16-/m0/s1
InChIKeyNGUOSJCZPQFPPX-INIZCTEOSA-N
MW385.42 g/mol
LogP2.61
Rot. Bonds7

About 2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one

2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one (PubChem CID 24960482) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one.

Molecular Properties

Compound Name2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one
PubChem CID24960482
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one
SMILESCC(C)NC[C@H](O)COc1ccc2c(=O)cc(-c3cc(O)cc(O)c3)oc2c1
InChIInChI=1S/C21H23NO6/c1-12(2)22-10-16(25)11-27-17-3-4-18-19(26)9-20(28-21(18)8-17)13-5-14(23)7-15(24)6-13/h3-9,12,16,22-25H,10-11H2,1-2H3/t16-/m0/s1
InChIKeyNGUOSJCZPQFPPX-INIZCTEOSA-N
XLogP2.61
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one?
The IUPAC name of 2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one (CID 24960482) is 2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one.
What is the SMILES notation for 2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one?
The canonical SMILES for 2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one is CC(C)NC[C@H](O)COc1ccc2c(=O)cc(-c3cc(O)cc(O)c3)oc2c1.
What is the InChIKey of 2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one?
The InChIKey is NGUOSJCZPQFPPX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO6/c1-12(2)22-10-16(25)11-27-17-3-4-18-19(26)9-20(28-21(18)8-17)13-5-14(23)7-15(24)6-13/h3-9,12,16,22-25H,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one?
2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one has a molecular weight of 385.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxyphenyl)-7-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]chromen-4-one is sourced from PubChem (CID 24960482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).