acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one

C25H26F3N3O2 — CID 142225473

IUPACacetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESC#C.C=C/C=C(\C=C)Nc1cc(=O)c2c(C(F)(F)F)cc(OCC)nc2n1C(/C=C\C)=C/C
InChIInChI=1S/C23H24F3N3O2.C2H2/c1-6-11-15(8-3)27-19-14-18(30)21-17(23(24,25)26)13-20(31-10-5)28-22(21)29(19)16(9-4)12-7-2;1-2/h6-9,11-14,27H,1,3,10H2,2,4-5H3;1-2H/b12-7-,15-11+,16-9+;
InChIKeyMXNAJGZRHMZKFJ-FRLYMCRASA-N
MW457.50 g/mol
LogP6.17
Rot. Bonds8

About acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one

acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 142225473) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Nameacetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID142225473
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Nameacetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESC#C.C=C/C=C(\C=C)Nc1cc(=O)c2c(C(F)(F)F)cc(OCC)nc2n1C(/C=C\C)=C/C
InChIInChI=1S/C23H24F3N3O2.C2H2/c1-6-11-15(8-3)27-19-14-18(30)21-17(23(24,25)26)13-20(31-10-5)28-22(21)29(19)16(9-4)12-7-2;1-2/h6-9,11-14,27H,1,3,10H2,2,4-5H3;1-2H/b12-7-,15-11+,16-9+;
InChIKeyMXNAJGZRHMZKFJ-FRLYMCRASA-N
XLogP6.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one with MolForge

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Related Compounds

7-Methoxy-2-phenyl-1,8-naphthyridin-4-ol
CID 10264202
7-Phenoxy-2-phenyl-1,8-naphthyridin-4-ol
CID 10663067
7-Ethoxy-2-phenyl-1,8-naphthyridin-4-ol
CID 10706862
7-Ethoxy-1-ethyl-2-phenyl-1H-[1,8]naphthyridin-4-one
CID 11266371
2-(4-Methoxy-phenyl)-5,7-dimethyl-1H-[1,8]naphthyridin-4-one
CID 5468703
2-Anilino-7-(cyclopropylmethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10114892
2-Anilino-6-fluoro-5-(4-fluorophenyl)-7-methoxy-1-phenyl-1,8-naphthyridin-4-one
CID 10115161
2-Anilino-1-phenyl-7-propan-2-yloxy-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10138084
2-Anilino-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one
CID 10159436
2-Anilino-7-ethoxy-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10202625
2-Anilino-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,8-naphthyridin-4-one
CID 10294808
2-(4-Fluoroanilino)-1-(4-fluorophenyl)-7-propan-2-yloxy-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10299182

Frequently Asked Questions

What is the IUPAC name of acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 142225473) is acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one is C#C.C=C/C=C(\C=C)Nc1cc(=O)c2c(C(F)(F)F)cc(OCC)nc2n1C(/C=C\C)=C/C.
What is the InChIKey of acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is MXNAJGZRHMZKFJ-FRLYMCRASA-N. The full InChI is InChI=1S/C23H24F3N3O2.C2H2/c1-6-11-15(8-3)27-19-14-18(30)21-17(23(24,25)26)13-20(31-10-5)28-22(21)29(19)16(9-4)12-7-2;1-2/h6-9,11-14,27H,1,3,10H2,2,4-5H3;1-2H/b12-7-,15-11+,16-9+;.
What are the key properties of acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 457.50 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;7-ethoxy-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 142225473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).