4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid

C35H20F3N3O3 — CID 56659569

IUPAC4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1
InChIInChI=1S/C35H20F3N3O3/c36-35(37,38)29-17-26(11-12-27(29)20-5-7-21(8-6-20)34(43)44)41-32(42)14-10-24-18-40-31-13-9-22(16-28(31)33(24)41)25-15-23-3-1-2-4-30(23)39-19-25/h1-19H,(H,43,44)
InChIKeyAUCRNEIQZOBVDA-UHFFFAOYSA-N
MW587.56 g/mol
LogP8.14
Rot. Bonds4

About 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid

4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 56659569) has the molecular formula C35H20F3N3O3 and a molecular weight of 587.56 g/mol. Its IUPAC name is 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
PubChem CID56659569
Molecular FormulaC35H20F3N3O3
Molecular Weight587.56 g/mol
Exact Mass587.15
IUPAC Name4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1
InChIInChI=1S/C35H20F3N3O3/c36-35(37,38)29-17-26(11-12-27(29)20-5-7-21(8-6-20)34(43)44)41-32(42)14-10-24-18-40-31-13-9-22(16-28(31)33(24)41)25-15-23-3-1-2-4-30(23)39-19-25/h1-19H,(H,43,44)
InChIKeyAUCRNEIQZOBVDA-UHFFFAOYSA-N
XLogP8.14
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid (CID 56659569) is 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is AUCRNEIQZOBVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F3N3O3/c36-35(37,38)29-17-26(11-12-27(29)20-5-7-21(8-6-20)34(43)44)41-32(42)14-10-24-18-40-31-13-9-22(16-28(31)33(24)41)25-15-23-3-1-2-4-30(23)39-19-25/h1-19H,(H,43,44).
What are the key properties of 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid?
4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 587.56 g/mol, XLogP of 8.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 56659569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).