N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide

C25H16F3NO5 — CID 56643001

IUPACN-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2=C(c3ccc(OC(F)(F)F)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H16F3NO5/c1-33-16-10-8-15(9-11-16)24(32)29-21-20(14-6-12-17(13-7-14)34-25(26,27)28)22(30)18-4-2-3-5-19(18)23(21)31/h2-13H,1H3,(H,29,32)
InChIKeyFVUANUXFIOMGAC-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.81
Rot. Bonds5

About N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide

N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide (PubChem CID 56643001) has the molecular formula C25H16F3NO5 and a molecular weight of 467.40 g/mol. Its IUPAC name is N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide
PubChem CID56643001
Molecular FormulaC25H16F3NO5
Molecular Weight467.40 g/mol
Exact Mass467.10
IUPAC NameN-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2=C(c3ccc(OC(F)(F)F)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H16F3NO5/c1-33-16-10-8-15(9-11-16)24(32)29-21-20(14-6-12-17(13-7-14)34-25(26,27)28)22(30)18-4-2-3-5-19(18)23(21)31/h2-13H,1H3,(H,29,32)
InChIKeyFVUANUXFIOMGAC-UHFFFAOYSA-N
XLogP4.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide (CID 56643001) is N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2=C(c3ccc(OC(F)(F)F)cc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide?
The InChIKey is FVUANUXFIOMGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO5/c1-33-16-10-8-15(9-11-16)24(32)29-21-20(14-6-12-17(13-7-14)34-25(26,27)28)22(30)18-4-2-3-5-19(18)23(21)31/h2-13H,1H3,(H,29,32).
What are the key properties of N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide?
N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide has a molecular weight of 467.40 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 56643001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).