5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C34H37N3O5 — CID 171405616

IUPAC5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCOc1cc(N2c3ccccc3C(C)(C)c3ccccc32)c(OCCC)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C34H37N3O5/c1-7-17-41-29-21-28(37-26-15-11-9-13-24(26)34(3,4)25-14-10-12-16-27(25)37)30(42-18-8-2)20-22(29)19-23-31(38)35(5)33(40)36(6)32(23)39/h9-16,19-21H,7-8,17-18H2,1-6H3
InChIKeyFDUSQTWEHLQDDC-UHFFFAOYSA-N
MW567.69 g/mol
LogP6.81
Rot. Bonds8

About 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 171405616) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID171405616
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Name5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCOc1cc(N2c3ccccc3C(C)(C)c3ccccc32)c(OCCC)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C34H37N3O5/c1-7-17-41-29-21-28(37-26-15-11-9-13-24(26)34(3,4)25-14-10-12-16-27(25)37)30(42-18-8-2)20-22(29)19-23-31(38)35(5)33(40)36(6)32(23)39/h9-16,19-21H,7-8,17-18H2,1-6H3
InChIKeyFDUSQTWEHLQDDC-UHFFFAOYSA-N
XLogP6.81
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 171405616) is 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCCOc1cc(N2c3ccccc3C(C)(C)c3ccccc32)c(OCCC)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FDUSQTWEHLQDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-7-17-41-29-21-28(37-26-15-11-9-13-24(26)34(3,4)25-14-10-12-16-27(25)37)30(42-18-8-2)20-22(29)19-23-31(38)35(5)33(40)36(6)32(23)39/h9-16,19-21H,7-8,17-18H2,1-6H3.
What are the key properties of 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 567.69 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 171405616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).