[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

C30H19F3N2O4 — CID 66914228

IUPAC[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C30H19F3N2O4/c31-30(32,33)26-11-5-10-24-27(25(17-34-28(24)26)29(36)20-6-2-1-3-7-20)21-8-4-9-23(16-21)39-18-19-12-14-22(15-13-19)35(37)38/h1-17H,18H2
InChIKeyCLXWZKFRJLBPRS-UHFFFAOYSA-N
MW528.49 g/mol
LogP7.64
Rot. Bonds7

About [4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (PubChem CID 66914228) has the molecular formula C30H19F3N2O4 and a molecular weight of 528.49 g/mol. Its IUPAC name is [4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
PubChem CID66914228
Molecular FormulaC30H19F3N2O4
Molecular Weight528.49 g/mol
Exact Mass528.13
IUPAC Name[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C30H19F3N2O4/c31-30(32,33)26-11-5-10-24-27(25(17-34-28(24)26)29(36)20-6-2-1-3-7-20)21-8-4-9-23(16-21)39-18-19-12-14-22(15-13-19)35(37)38/h1-17H,18H2
InChIKeyCLXWZKFRJLBPRS-UHFFFAOYSA-N
XLogP7.64
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 11478587
3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66913911
[4-[3-(ethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914483
(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid
CID 68812320
4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 141119965
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712
2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid
CID 66914197
[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate
CID 91038678
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea
CID 174518730
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea
CID 66914238
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
CID 25225786

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The IUPAC name of [4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (CID 66914228) is [4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The InChIKey is CLXWZKFRJLBPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N2O4/c31-30(32,33)26-11-5-10-24-27(25(17-34-28(24)26)29(36)20-6-2-1-3-7-20)21-8-4-9-23(16-21)39-18-19-12-14-22(15-13-19)35(37)38/h1-17H,18H2.
What are the key properties of [4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone has a molecular weight of 528.49 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 66914228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).