3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one

C29H33NO7 — CID 134141801

IUPAC3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one
SMILESCCCCNCC(O)COc1cc(OCc2ccc(OC)cc2)c2c(=O)c3cccc(OC)c3oc2c1
InChIInChI=1S/C29H33NO7/c1-4-5-13-30-16-20(31)18-35-22-14-25(36-17-19-9-11-21(33-2)12-10-19)27-26(15-22)37-29-23(28(27)32)7-6-8-24(29)34-3/h6-12,14-15,20,30-31H,4-5,13,16-18H2,1-3H3
InChIKeyWBVWFMYWKRYGRI-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.67
Rot. Bonds13

About 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one

3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one (PubChem CID 134141801) has the molecular formula C29H33NO7 and a molecular weight of 507.58 g/mol. Its IUPAC name is 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one.

Molecular Properties

Compound Name3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one
PubChem CID134141801
Molecular FormulaC29H33NO7
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Name3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one
SMILESCCCCNCC(O)COc1cc(OCc2ccc(OC)cc2)c2c(=O)c3cccc(OC)c3oc2c1
InChIInChI=1S/C29H33NO7/c1-4-5-13-30-16-20(31)18-35-22-14-25(36-17-19-9-11-21(33-2)12-10-19)27-26(15-22)37-29-23(28(27)32)7-6-8-24(29)34-3/h6-12,14-15,20,30-31H,4-5,13,16-18H2,1-3H3
InChIKeyWBVWFMYWKRYGRI-UHFFFAOYSA-N
XLogP4.67
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(4-methoxyphenyl)methoxy]xanthen-9-one?
The IUPAC name of 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one (CID 134141801) is 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one.
What is the SMILES notation for 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one?
The canonical SMILES for 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one is CCCCNCC(O)COc1cc(OCc2ccc(OC)cc2)c2c(=O)c3cccc(OC)c3oc2c1.
What is the InChIKey of 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one?
The InChIKey is WBVWFMYWKRYGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7/c1-4-5-13-30-16-20(31)18-35-22-14-25(36-17-19-9-11-21(33-2)12-10-19)27-26(15-22)37-29-23(28(27)32)7-6-8-24(29)34-3/h6-12,14-15,20,30-31H,4-5,13,16-18H2,1-3H3.
What are the key properties of 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one?
3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one has a molecular weight of 507.58 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one is sourced from PubChem (CID 134141801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).