4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine

C28H17F3N2O — CID 158775734

IUPAC4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine
SMILESCc1cc(C(F)(F)F)ccc1-c1nnc(-c2cc3ccccc3o2)c2cc3ccccc3cc12
InChIInChI=1S/C28H17F3N2O/c1-16-12-20(28(29,30)31)10-11-21(16)26-22-13-17-6-2-3-7-18(17)14-23(22)27(33-32-26)25-15-19-8-4-5-9-24(19)34-25/h2-15H,1H3
InChIKeySQCCNCIHVKNXDA-UHFFFAOYSA-N
MW454.45 g/mol
LogP8.19
Rot. Bonds2

About 4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine

4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine (PubChem CID 158775734) has the molecular formula C28H17F3N2O and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine
PubChem CID158775734
Molecular FormulaC28H17F3N2O
Molecular Weight454.45 g/mol
Exact Mass454.13
IUPAC Name4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine
SMILESCc1cc(C(F)(F)F)ccc1-c1nnc(-c2cc3ccccc3o2)c2cc3ccccc3cc12
InChIInChI=1S/C28H17F3N2O/c1-16-12-20(28(29,30)31)10-11-21(16)26-22-13-17-6-2-3-7-18(17)14-23(22)27(33-32-26)25-15-19-8-4-5-9-24(19)34-25/h2-15H,1H3
InChIKeySQCCNCIHVKNXDA-UHFFFAOYSA-N
XLogP8.19
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzofuran-2-yl)-4-[2-methyl-6-(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 158142418
1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine
CID 153289265
2-(1-benzofuran-2-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 135925291
1-[(2S)-2,6-dimethyloxan-4-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phthalazine
CID 174315556
2-(1-benzofuran-2-yl)-3-chloro-5,6-dimethylpyrazine
CID 114734051
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
2-(1-benzofuran-2-yl)-3-phenylquinoxaline
CID 20787617
4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline
CID 177473351
4-(1-benzofuran-2-yl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole
CID 162549670
2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
CID 166054517
5-(1-benzofuran-2-yl)-1-methyltetrazole
CID 57215043
4-(5-methyl-1-benzofuran-2-yl)phthalazin-1-amine
CID 114734506

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine?
The IUPAC name of 4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine (CID 158775734) is 4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine?
The canonical SMILES for 4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine is Cc1cc(C(F)(F)F)ccc1-c1nnc(-c2cc3ccccc3o2)c2cc3ccccc3cc12.
What is the InChIKey of 4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine?
The InChIKey is SQCCNCIHVKNXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3N2O/c1-16-12-20(28(29,30)31)10-11-21(16)26-22-13-17-6-2-3-7-18(17)14-23(22)27(33-32-26)25-15-19-8-4-5-9-24(19)34-25/h2-15H,1H3.
What are the key properties of 4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine?
4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine has a molecular weight of 454.45 g/mol, XLogP of 8.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine is sourced from PubChem (CID 158775734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).