1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide

C31H28F3N3O3 — CID 142899755

IUPAC1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide
SMILESC=CC(CC)(Cc1ccc(-c2cccc(-n3cc(C(=O)NCC(F)(F)F)c(=O)c4cccnc43)c2)cc1)C(=C)O
InChIInChI=1S/C31H28F3N3O3/c1-4-30(5-2,20(3)38)17-21-11-13-22(14-12-21)23-8-6-9-24(16-23)37-18-26(29(40)36-19-31(32,33)34)27(39)25-10-7-15-35-28(25)37/h4,6-16,18,38H,1,3,5,17,19H2,2H3,(H,36,40)
InChIKeyXYEUUOSXHHGBEZ-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.54
Rot. Bonds9

About 1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide

1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide (PubChem CID 142899755) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide
PubChem CID142899755
Molecular FormulaC31H28F3N3O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Name1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide
SMILESC=CC(CC)(Cc1ccc(-c2cccc(-n3cc(C(=O)NCC(F)(F)F)c(=O)c4cccnc43)c2)cc1)C(=C)O
InChIInChI=1S/C31H28F3N3O3/c1-4-30(5-2,20(3)38)17-21-11-13-22(14-12-21)23-8-6-9-24(16-23)37-18-26(29(40)36-19-31(32,33)34)27(39)25-10-7-15-35-28(25)37/h4,6-16,18,38H,1,3,5,17,19H2,2H3,(H,36,40)
InChIKeyXYEUUOSXHHGBEZ-UHFFFAOYSA-N
XLogP6.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide (CID 142899755) is 1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide is C=CC(CC)(Cc1ccc(-c2cccc(-n3cc(C(=O)NCC(F)(F)F)c(=O)c4cccnc43)c2)cc1)C(=C)O.
What is the InChIKey of 1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide?
The InChIKey is XYEUUOSXHHGBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3/c1-4-30(5-2,20(3)38)17-21-11-13-22(14-12-21)23-8-6-9-24(16-23)37-18-26(29(40)36-19-31(32,33)34)27(39)25-10-7-15-35-28(25)37/h4,6-16,18,38H,1,3,5,17,19H2,2H3,(H,36,40).
What are the key properties of 1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide?
1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 547.58 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 142899755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).