3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one

C20H23NO5 — CID 73357046

IUPAC3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one
SMILESCCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C20H23NO5/c1-2-3-8-21-11-13(22)12-25-14-9-16(23)19-18(10-14)26-17-7-5-4-6-15(17)20(19)24/h4-7,9-10,13,21-23H,2-3,8,11-12H2,1H3
InChIKeyAORKXODVJFADSZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.78
Rot. Bonds8

About 3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one

3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one (PubChem CID 73357046) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one.

Molecular Properties

Compound Name3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one
PubChem CID73357046
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one
SMILESCCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C20H23NO5/c1-2-3-8-21-11-13(22)12-25-14-9-16(23)19-18(10-14)26-17-7-5-4-6-15(17)20(19)24/h4-7,9-10,13,21-23H,2-3,8,11-12H2,1H3
InChIKeyAORKXODVJFADSZ-UHFFFAOYSA-N
XLogP2.78
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-1-hydroxyxanthen-9-one?
The IUPAC name of 3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one (CID 73357046) is 3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one.
What is the SMILES notation for 3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one?
The canonical SMILES for 3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one is CCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1.
What is the InChIKey of 3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one?
The InChIKey is AORKXODVJFADSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-2-3-8-21-11-13(22)12-25-14-9-16(23)19-18(10-14)26-17-7-5-4-6-15(17)20(19)24/h4-7,9-10,13,21-23H,2-3,8,11-12H2,1H3.
What are the key properties of 3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one?
3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one has a molecular weight of 357.41 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butylamino)-2-hydroxypropoxy]-1-hydroxyxanthen-9-one is sourced from PubChem (CID 73357046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).