2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde

C27H27NO2 — CID 122463564

IUPAC2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde
SMILESCC/C=c1/cc2c(cc1C)=C(c1ccccc1C=O)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C27H27NO2/c1-5-9-19-14-25-22(12-17(19)3)27(21-11-8-7-10-20(21)16-29)23-13-18(4)24(28-6-2)15-26(23)30-25/h7-16,28H,5-6H2,1-4H3/b19-9-
InChIKeyQZIORAIISUNVDB-OCKHKDLRSA-N
MW397.52 g/mol
LogP5.09
Rot. Bonds5

About 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde

2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde (PubChem CID 122463564) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde.

Molecular Properties

Compound Name2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde
PubChem CID122463564
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde
SMILESCC/C=c1/cc2c(cc1C)=C(c1ccccc1C=O)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C27H27NO2/c1-5-9-19-14-25-22(12-17(19)3)27(21-11-8-7-10-20(21)16-29)23-13-18(4)24(28-6-2)15-26(23)30-25/h7-16,28H,5-6H2,1-4H3/b19-9-
InChIKeyQZIORAIISUNVDB-OCKHKDLRSA-N
XLogP5.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde?
The IUPAC name of 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde (CID 122463564) is 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde.
What is the SMILES notation for 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde?
The canonical SMILES for 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde is CC/C=c1/cc2c(cc1C)=C(c1ccccc1C=O)c1cc(C)c(NCC)cc1O2.
What is the InChIKey of 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde?
The InChIKey is QZIORAIISUNVDB-OCKHKDLRSA-N. The full InChI is InChI=1S/C27H27NO2/c1-5-9-19-14-25-22(12-17(19)3)27(21-11-8-7-10-20(21)16-29)23-13-18(4)24(28-6-2)15-26(23)30-25/h7-16,28H,5-6H2,1-4H3/b19-9-.
What are the key properties of 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde?
2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde has a molecular weight of 397.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde is sourced from PubChem (CID 122463564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).