[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone

C29H34N2O2 — CID 70402921

IUPAC[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2C(=O)c1ccccc1C
InChIInChI=1S/C29H34N2O2/c1-6-30(7-2)21-14-16-24-26(18-21)33-27-19-22(31(8-3)9-4)15-17-25(27)28(24)29(32)23-13-11-10-12-20(23)5/h10-19,28H,6-9H2,1-5H3
InChIKeyJDKHDAFXGKJGOC-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.81
Rot. Bonds8

About [3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone

[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone (PubChem CID 70402921) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is [3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone
PubChem CID70402921
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2C(=O)c1ccccc1C
InChIInChI=1S/C29H34N2O2/c1-6-30(7-2)21-14-16-24-26(18-21)33-27-19-22(31(8-3)9-4)15-17-25(27)28(24)29(32)23-13-11-10-12-20(23)5/h10-19,28H,6-9H2,1-5H3
InChIKeyJDKHDAFXGKJGOC-UHFFFAOYSA-N
XLogP6.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone?
The IUPAC name of [3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone (CID 70402921) is [3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2C(=O)c1ccccc1C.
What is the InChIKey of [3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone?
The InChIKey is JDKHDAFXGKJGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-6-30(7-2)21-14-16-24-26(18-21)33-27-19-22(31(8-3)9-4)15-17-25(27)28(24)29(32)23-13-11-10-12-20(23)5/h10-19,28H,6-9H2,1-5H3.
What are the key properties of [3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone?
[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone has a molecular weight of 442.60 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 70402921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).