7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide

C33H41F3N2O4 — CID 162539974

About 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide

7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide (PubChem CID 162539974) has the molecular formula C33H41F3N2O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide
• PubChem CID: 162539974
• Molecular Formula: C33H41F3N2O4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.30
• IUPAC Name: 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide
• SMILES: CCN(CC)c1ccc2cc(C(=O)NCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F)c(=O)oc2c1
• InChI: InChI=1S/C33H41F3N2O4/c1-3-38(4-2)27-22-21-26-24-28(32(41)42-29(26)25-27)31(40)37-23-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-30(39)33(34,35)36/h6-9,12-15,21-22,24-25H,3-5,10-11,16-20,23H2,1-2H3,(H,37,40)/b8-6-,9-7-,14-12-,15-13-
• InChIKey: PGMSAFQSUPDRJQ-YEMTZORJSA-N
• XLogP: 7.85
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide?

The IUPAC name of 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide (CID 162539974) is 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide.

What is the SMILES notation for 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide?

The canonical SMILES for 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)NCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F)c(=O)oc2c1.

What is the InChIKey of 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide?

The InChIKey is PGMSAFQSUPDRJQ-YEMTZORJSA-N. The full InChI is InChI=1S/C33H41F3N2O4/c1-3-38(4-2)27-22-21-26-24-28(32(41)42-29(26)25-27)31(40)37-23-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-30(39)33(34,35)36/h6-9,12-15,21-22,24-25H,3-5,10-11,16-20,23H2,1-2H3,(H,37,40)/b8-6-,9-7-,14-12-,15-13-.

What are the key properties of 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide?

7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide has a molecular weight of 586.70 g/mol, XLogP of 7.85, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide is sourced from PubChem (CID 162539974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).