[3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate

C22H13F3N2O2 — CID 2822751

IUPAC[3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1c(-c2ccccc2)nnc2ccccc12
InChIInChI=1S/C22H13F3N2O2/c23-22(24,25)15-9-6-10-16(13-15)29-21(28)19-17-11-4-5-12-18(17)26-27-20(19)14-7-2-1-3-8-14/h1-13H
InChIKeyVDYZZDCAXYMHCH-UHFFFAOYSA-N
MW394.35 g/mol
LogP5.53
Rot. Bonds3

About [3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate

[3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate (PubChem CID 2822751) has the molecular formula C22H13F3N2O2 and a molecular weight of 394.35 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate
PubChem CID2822751
Molecular FormulaC22H13F3N2O2
Molecular Weight394.35 g/mol
Exact Mass394.09
IUPAC Name[3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1c(-c2ccccc2)nnc2ccccc12
InChIInChI=1S/C22H13F3N2O2/c23-22(24,25)15-9-6-10-16(13-15)29-21(28)19-17-11-4-5-12-18(17)26-27-20(19)14-7-2-1-3-8-14/h1-13H
InChIKeyVDYZZDCAXYMHCH-UHFFFAOYSA-N
XLogP5.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.35
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
3-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 154462477
methyl 3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxylate
CID 162357650
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate
CID 91350693
3-[3-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]cinnoline-4-carboxamide
CID 168803266
3-(4-fluorophenyl)cinnoline-4-carboxylic acid
CID 125493041
2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid
CID 90410657
[3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
CID 2739942
[3-(trifluoromethyl)phenyl] quinoline-8-carboxylate
CID 174629555
[4-(3-methoxyphenyl)piperazin-1-yl]-(3-phenylcinnolin-4-yl)methanone
CID 46288051
3-phenyl-6-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazine
CID 6415102

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate (CID 2822751) is [3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate is O=C(Oc1cccc(C(F)(F)F)c1)c1c(-c2ccccc2)nnc2ccccc12.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate?
The InChIKey is VDYZZDCAXYMHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O2/c23-22(24,25)15-9-6-10-16(13-15)29-21(28)19-17-11-4-5-12-18(17)26-27-20(19)14-7-2-1-3-8-14/h1-13H.
What are the key properties of [3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate?
[3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate has a molecular weight of 394.35 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate is sourced from PubChem (CID 2822751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).