3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one

C24H26N3O3+ — CID 118426800

IUPAC3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/c3oc4ccccc4[n+]3CCN)c(=O)oc2c1
InChIInChI=1S/C24H26N3O3/c1-3-26(4-2)19-11-9-17-15-18(24(28)30-22(17)16-19)10-12-23-27(14-13-25)20-7-5-6-8-21(20)29-23/h5-12,15-16H,3-4,13-14,25H2,1-2H3/q+1
InChIKeyGCNLAIIWXRFCKK-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.80
Rot. Bonds7

About 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one

3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one (PubChem CID 118426800) has the molecular formula C24H26N3O3+ and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
PubChem CID118426800
Molecular FormulaC24H26N3O3+
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/c3oc4ccccc4[n+]3CCN)c(=O)oc2c1
InChIInChI=1S/C24H26N3O3/c1-3-26(4-2)19-11-9-17-15-18(24(28)30-22(17)16-19)10-12-23-27(14-13-25)20-7-5-6-8-21(20)29-23/h5-12,15-16H,3-4,13-14,25H2,1-2H3/q+1
InChIKeyGCNLAIIWXRFCKK-UHFFFAOYSA-N
XLogP3.80
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one (CID 118426800) is 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(/C=C/c3oc4ccccc4[n+]3CCN)c(=O)oc2c1.
What is the InChIKey of 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?
The InChIKey is GCNLAIIWXRFCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3O3/c1-3-26(4-2)19-11-9-17-15-18(24(28)30-22(17)16-19)10-12-23-27(14-13-25)20-7-5-6-8-21(20)29-23/h5-12,15-16H,3-4,13-14,25H2,1-2H3/q+1.
What are the key properties of 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?
3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one has a molecular weight of 404.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 118426800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).