2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline

C26H25NO — CID 173396060

IUPAC2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline
SMILESCCc1c(N)ccc(C=CC=C2c3ccccc3Oc3ccccc32)c1CC
InChIInChI=1S/C26H25NO/c1-3-19-18(16-17-24(27)20(19)4-2)10-9-13-21-22-11-5-7-14-25(22)28-26-15-8-6-12-23(21)26/h5-17H,3-4,27H2,1-2H3
InChIKeyZLGDSBWXXOSJAW-UHFFFAOYSA-N
MW367.49 g/mol
LogP6.64
Rot. Bonds4

About 2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline

2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline (PubChem CID 173396060) has the molecular formula C26H25NO and a molecular weight of 367.49 g/mol. Its IUPAC name is 2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline.

Molecular Properties

Compound Name2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline
PubChem CID173396060
Molecular FormulaC26H25NO
Molecular Weight367.49 g/mol
Exact Mass367.19
IUPAC Name2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline
SMILESCCc1c(N)ccc(C=CC=C2c3ccccc3Oc3ccccc32)c1CC
InChIInChI=1S/C26H25NO/c1-3-19-18(16-17-24(27)20(19)4-2)10-9-13-21-22-11-5-7-14-25(22)28-26-15-8-6-12-23(21)26/h5-17H,3-4,27H2,1-2H3
InChIKeyZLGDSBWXXOSJAW-UHFFFAOYSA-N
XLogP6.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline?
The IUPAC name of 2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline (CID 173396060) is 2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline.
What is the SMILES notation for 2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline?
The canonical SMILES for 2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline is CCc1c(N)ccc(C=CC=C2c3ccccc3Oc3ccccc32)c1CC.
What is the InChIKey of 2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline?
The InChIKey is ZLGDSBWXXOSJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO/c1-3-19-18(16-17-24(27)20(19)4-2)10-9-13-21-22-11-5-7-14-25(22)28-26-15-8-6-12-23(21)26/h5-17H,3-4,27H2,1-2H3.
What are the key properties of 2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline?
2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline has a molecular weight of 367.49 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-4-(3-xanthen-9-ylideneprop-1-enyl)aniline is sourced from PubChem (CID 173396060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).