5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one

C31H30N2O5 — CID 153429802

IUPAC5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one
SMILESCN(C)CCOc1cccc2c(=O)c3ccc(Oc4ccc(CCc5ccc(CO)cc5)nc4)cc3oc12
InChIInChI=1S/C31H30N2O5/c1-33(2)16-17-36-28-5-3-4-27-30(35)26-15-14-24(18-29(26)38-31(27)28)37-25-13-12-23(32-19-25)11-10-21-6-8-22(20-34)9-7-21/h3-9,12-15,18-19,34H,10-11,16-17,20H2,1-2H3
InChIKeyAEFVFAJMYPGJDC-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.35
Rot. Bonds10

About 5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one

5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one (PubChem CID 153429802) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one
PubChem CID153429802
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one
SMILESCN(C)CCOc1cccc2c(=O)c3ccc(Oc4ccc(CCc5ccc(CO)cc5)nc4)cc3oc12
InChIInChI=1S/C31H30N2O5/c1-33(2)16-17-36-28-5-3-4-27-30(35)26-15-14-24(18-29(26)38-31(27)28)37-25-13-12-23(32-19-25)11-10-21-6-8-22(20-34)9-7-21/h3-9,12-15,18-19,34H,10-11,16-17,20H2,1-2H3
InChIKeyAEFVFAJMYPGJDC-UHFFFAOYSA-N
XLogP5.35
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one?
The IUPAC name of 5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one (CID 153429802) is 5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one?
The canonical SMILES for 5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one is CN(C)CCOc1cccc2c(=O)c3ccc(Oc4ccc(CCc5ccc(CO)cc5)nc4)cc3oc12.
What is the InChIKey of 5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one?
The InChIKey is AEFVFAJMYPGJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-33(2)16-17-36-28-5-3-4-27-30(35)26-15-14-24(18-29(26)38-31(27)28)37-25-13-12-23(32-19-25)11-10-21-6-8-22(20-34)9-7-21/h3-9,12-15,18-19,34H,10-11,16-17,20H2,1-2H3.
What are the key properties of 5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one?
5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one has a molecular weight of 510.59 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethoxy]-3-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one is sourced from PubChem (CID 153429802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).