6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde

C25H25NO4 — CID 126682394

IUPAC6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde
SMILESCCN(CC)c1ccc2c(c1)Oc1c(ccc(O)c1C=O)C2c1ccccc1CO
InChIInChI=1S/C25H25NO4/c1-3-26(4-2)17-9-10-19-23(13-17)30-25-20(11-12-22(29)21(25)15-28)24(19)18-8-6-5-7-16(18)14-27/h5-13,15,24,27,29H,3-4,14H2,1-2H3
InChIKeyUMWFDSILXIDJLM-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.83
Rot. Bonds6

About 6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde

6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde (PubChem CID 126682394) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde.

Molecular Properties

Compound Name6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde
PubChem CID126682394
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde
SMILESCCN(CC)c1ccc2c(c1)Oc1c(ccc(O)c1C=O)C2c1ccccc1CO
InChIInChI=1S/C25H25NO4/c1-3-26(4-2)17-9-10-19-23(13-17)30-25-20(11-12-22(29)21(25)15-28)24(19)18-8-6-5-7-16(18)14-27/h5-13,15,24,27,29H,3-4,14H2,1-2H3
InChIKeyUMWFDSILXIDJLM-UHFFFAOYSA-N
XLogP4.83
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde?
The IUPAC name of 6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde (CID 126682394) is 6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde.
What is the SMILES notation for 6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde?
The canonical SMILES for 6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde is CCN(CC)c1ccc2c(c1)Oc1c(ccc(O)c1C=O)C2c1ccccc1CO.
What is the InChIKey of 6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde?
The InChIKey is UMWFDSILXIDJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-3-26(4-2)17-9-10-19-23(13-17)30-25-20(11-12-22(29)21(25)15-28)24(19)18-8-6-5-7-16(18)14-27/h5-13,15,24,27,29H,3-4,14H2,1-2H3.
What are the key properties of 6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde?
6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde has a molecular weight of 403.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylamino)-3-hydroxy-9-[2-(hydroxymethyl)phenyl]-9H-xanthene-4-carbaldehyde is sourced from PubChem (CID 126682394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).