3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one

C28H30ClNO5 — CID 134151889

IUPAC3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one
SMILESCCCCNCC(O)COc1cc(OCCc2ccc(Cl)cc2)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C28H30ClNO5/c1-2-3-13-30-17-21(31)18-34-22-15-25(33-14-12-19-8-10-20(29)11-9-19)27-26(16-22)35-24-7-5-4-6-23(24)28(27)32/h4-11,15-16,21,30-31H,2-3,12-14,17-18H2,1H3
InChIKeyBNLMTUJOBKZNNF-UHFFFAOYSA-N
MW496.00 g/mol
LogP5.35
Rot. Bonds12

About 3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one

3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one (PubChem CID 134151889) has the molecular formula C28H30ClNO5 and a molecular weight of 496.00 g/mol. Its IUPAC name is 3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one.

Molecular Properties

Compound Name3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one
PubChem CID134151889
Molecular FormulaC28H30ClNO5
Molecular Weight496.00 g/mol
Exact Mass495.18
IUPAC Name3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one
SMILESCCCCNCC(O)COc1cc(OCCc2ccc(Cl)cc2)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C28H30ClNO5/c1-2-3-13-30-17-21(31)18-34-22-15-25(33-14-12-19-8-10-20(29)11-9-19)27-26(16-22)35-24-7-5-4-6-23(24)28(27)32/h4-11,15-16,21,30-31H,2-3,12-14,17-18H2,1H3
InChIKeyBNLMTUJOBKZNNF-UHFFFAOYSA-N
XLogP5.35
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 55.35
H-Bond Donors ≤ 52
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-[2-(4-chlorophenyl)ethoxy]xanthen-9-one?
The IUPAC name of 3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one (CID 134151889) is 3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one.
What is the SMILES notation for 3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one?
The canonical SMILES for 3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one is CCCCNCC(O)COc1cc(OCCc2ccc(Cl)cc2)c2c(=O)c3ccccc3oc2c1.
What is the InChIKey of 3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one?
The InChIKey is BNLMTUJOBKZNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO5/c1-2-3-13-30-17-21(31)18-34-22-15-25(33-14-12-19-8-10-20(29)11-9-19)27-26(16-22)35-24-7-5-4-6-23(24)28(27)32/h4-11,15-16,21,30-31H,2-3,12-14,17-18H2,1H3.
What are the key properties of 3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one?
3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one has a molecular weight of 496.00 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butylamino)-2-hydroxypropoxy]-1-[2-(4-chlorophenyl)ethoxy]xanthen-9-one is sourced from PubChem (CID 134151889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).