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

C26H35NO6 — CID 134155244

IUPAC3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one
SMILESCCCCCOc1cc(OCC(O)CNCCCC)cc2oc3c(OC)cccc3c(=O)c12
InChIInChI=1S/C26H35NO6/c1-4-6-8-13-31-22-14-19(32-17-18(28)16-27-12-7-5-2)15-23-24(22)25(29)20-10-9-11-21(30-3)26(20)33-23/h9-11,14-15,18,27-28H,4-8,12-13,16-17H2,1-3H3
InChIKeyUONHZYLOQRPZLO-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.65
Rot. Bonds14

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

3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one (PubChem CID 134155244) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one.

Molecular Properties

Compound Name3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one
PubChem CID134155244
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one
SMILESCCCCCOc1cc(OCC(O)CNCCCC)cc2oc3c(OC)cccc3c(=O)c12
InChIInChI=1S/C26H35NO6/c1-4-6-8-13-31-22-14-19(32-17-18(28)16-27-12-7-5-2)15-23-24(22)25(29)20-10-9-11-21(30-3)26(20)33-23/h9-11,14-15,18,27-28H,4-8,12-13,16-17H2,1-3H3
InChIKeyUONHZYLOQRPZLO-UHFFFAOYSA-N
XLogP4.65
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one?
The IUPAC name of 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one (CID 134155244) is 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one.
What is the SMILES notation for 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one?
The canonical SMILES for 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one is CCCCCOc1cc(OCC(O)CNCCCC)cc2oc3c(OC)cccc3c(=O)c12.
What is the InChIKey of 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one?
The InChIKey is UONHZYLOQRPZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-4-6-8-13-31-22-14-19(32-17-18(28)16-27-12-7-5-2)15-23-24(22)25(29)20-10-9-11-21(30-3)26(20)33-23/h9-11,14-15,18,27-28H,4-8,12-13,16-17H2,1-3H3.
What are the key properties of 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one?
3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-pentoxyxanthen-9-one has a molecular weight of 457.57 g/mol, XLogP of 4.65, 14 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-pentoxyxanthen-9-one is sourced from PubChem (CID 134155244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).