6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one

C23H17NO4 — CID 24747933

IUPAC6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one
SMILESCOc1cc2oc3cc(C#Cc4ccc(N)cc4)ccc3c(=O)c2cc1OC
InChIInChI=1S/C23H17NO4/c1-26-21-12-18-20(13-22(21)27-2)28-19-11-15(7-10-17(19)23(18)25)4-3-14-5-8-16(24)9-6-14/h5-13H,24H2,1-2H3
InChIKeyCTDHVIJMNJECKF-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.95
Rot. Bonds2

About 6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one

6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one (PubChem CID 24747933) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is 6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one.

Molecular Properties

Compound Name6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one
PubChem CID24747933
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one
SMILESCOc1cc2oc3cc(C#Cc4ccc(N)cc4)ccc3c(=O)c2cc1OC
InChIInChI=1S/C23H17NO4/c1-26-21-12-18-20(13-22(21)27-2)28-19-11-15(7-10-17(19)23(18)25)4-3-14-5-8-16(24)9-6-14/h5-13H,24H2,1-2H3
InChIKeyCTDHVIJMNJECKF-UHFFFAOYSA-N
XLogP3.95
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one?
The IUPAC name of 6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one (CID 24747933) is 6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one.
What is the SMILES notation for 6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one?
The canonical SMILES for 6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one is COc1cc2oc3cc(C#Cc4ccc(N)cc4)ccc3c(=O)c2cc1OC.
What is the InChIKey of 6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one?
The InChIKey is CTDHVIJMNJECKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4/c1-26-21-12-18-20(13-22(21)27-2)28-19-11-15(7-10-17(19)23(18)25)4-3-14-5-8-16(24)9-6-14/h5-13H,24H2,1-2H3.
What are the key properties of 6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one?
6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one has a molecular weight of 371.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one is sourced from PubChem (CID 24747933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).