8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one

C32H16F6N4O6 — CID 141255106

IUPAC8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one
SMILESO=C1c2cccnc2C(c2ccc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c3ccccc23)=NC1c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C32H16F6N4O6/c33-31(34,35)23-14-16(41(44)45)7-9-21(23)29-30(43)22-6-3-13-39-27(22)28(40-29)20-10-12-25(19-5-2-1-4-18(19)20)48-26-11-8-17(42(46)47)15-24(26)32(36,37)38/h1-15,29H
InChIKeyBPTHWSPSFVPDEM-UHFFFAOYSA-N
MW666.49 g/mol
LogP8.66
Rot. Bonds6

About 8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one

8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one (PubChem CID 141255106) has the molecular formula C32H16F6N4O6 and a molecular weight of 666.49 g/mol. Its IUPAC name is 8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one.

Molecular Properties

Compound Name8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one
PubChem CID141255106
Molecular FormulaC32H16F6N4O6
Molecular Weight666.49 g/mol
Exact Mass666.10
IUPAC Name8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one
SMILESO=C1c2cccnc2C(c2ccc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c3ccccc23)=NC1c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C32H16F6N4O6/c33-31(34,35)23-14-16(41(44)45)7-9-21(23)29-30(43)22-6-3-13-39-27(22)28(40-29)20-10-12-25(19-5-2-1-4-18(19)20)48-26-11-8-17(42(46)47)15-24(26)32(36,37)38/h1-15,29H
InChIKeyBPTHWSPSFVPDEM-UHFFFAOYSA-N
XLogP8.66
TPSA137.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.49
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-Amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
CID 24744493
[4-{3-[(2-Nitrobenzyl)Oxy]Phenyl}-8-(Trifluoromethyl)Quinolin-3-yl](Phenyl)-Methanone
CID 66913573
[4-[3-[(4-Nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914228
[4-{3-[(3-Nitrobenzyl)Oxy]Phenyl}-8-(Trifluoromethyl)Quinolin-3-yl](Phenyl)-Methanone
CID 66914428
2-[4-[3-[(2-Nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202442
2-[4-[3-[(3-Nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202450
2-[4-[3-[(4-Nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202468
8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one
CID 141168208
(4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one
CID 155223342
butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane
CID 161059806
2-(3-Naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine
CID 126718359
8-[4-(4-nitrophenoxy)naphthalen-1-yl]-6-(4-nitrophenyl)-6H-1,7-naphthyridin-5-one
CID 141168207

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one?
The IUPAC name of 8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one (CID 141255106) is 8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one.
What is the SMILES notation for 8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one?
The canonical SMILES for 8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one is O=C1c2cccnc2C(c2ccc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c3ccccc23)=NC1c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one?
The InChIKey is BPTHWSPSFVPDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F6N4O6/c33-31(34,35)23-14-16(41(44)45)7-9-21(23)29-30(43)22-6-3-13-39-27(22)28(40-29)20-10-12-25(19-5-2-1-4-18(19)20)48-26-11-8-17(42(46)47)15-24(26)32(36,37)38/h1-15,29H.
What are the key properties of 8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one?
8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one has a molecular weight of 666.49 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one is sourced from PubChem (CID 141255106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).