3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one

C24H31NO6 — CID 134148064

IUPAC3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one
SMILESCCCCNCC(O)COc1cc(OC(C)C)c2c(=O)c3cccc(OC)c3oc2c1
InChIInChI=1S/C24H31NO6/c1-5-6-10-25-13-16(26)14-29-17-11-20(30-15(2)3)22-21(12-17)31-24-18(23(22)27)8-7-9-19(24)28-4/h7-9,11-12,15-16,25-26H,5-6,10,13-14H2,1-4H3
InChIKeyGLNCEVZKJHCWHS-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.87
Rot. Bonds11

About 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one

3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one (PubChem CID 134148064) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one.

Molecular Properties

Compound Name3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one
PubChem CID134148064
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one
SMILESCCCCNCC(O)COc1cc(OC(C)C)c2c(=O)c3cccc(OC)c3oc2c1
InChIInChI=1S/C24H31NO6/c1-5-6-10-25-13-16(26)14-29-17-11-20(30-15(2)3)22-21(12-17)31-24-18(23(22)27)8-7-9-19(24)28-4/h7-9,11-12,15-16,25-26H,5-6,10,13-14H2,1-4H3
InChIKeyGLNCEVZKJHCWHS-UHFFFAOYSA-N
XLogP3.87
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-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 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one?
The IUPAC name of 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one (CID 134148064) is 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one.
What is the SMILES notation for 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one?
The canonical SMILES for 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one is CCCCNCC(O)COc1cc(OC(C)C)c2c(=O)c3cccc(OC)c3oc2c1.
What is the InChIKey of 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one?
The InChIKey is GLNCEVZKJHCWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-5-6-10-25-13-16(26)14-29-17-11-20(30-15(2)3)22-21(12-17)31-24-18(23(22)27)8-7-9-19(24)28-4/h7-9,11-12,15-16,25-26H,5-6,10,13-14H2,1-4H3.
What are the key properties of 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one?
3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one has a molecular weight of 429.51 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-propan-2-yloxyxanthen-9-one is sourced from PubChem (CID 134148064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).