4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline

C30H20F4N2O3 — CID 66913840

IUPAC4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
SMILESCc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C30H20F4N2O3/c1-18-6-2-3-9-23(18)25-16-35-29-24(10-5-11-26(29)30(32,33)34)28(25)19-7-4-8-22(15-19)39-17-20-14-21(36(37)38)12-13-27(20)31/h2-16H,17H2,1H3
InChIKeyFUSGTBDTVGBNNO-UHFFFAOYSA-N
MW532.49 g/mol
LogP8.52
Rot. Bonds6

About 4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline

4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline (PubChem CID 66913840) has the molecular formula C30H20F4N2O3 and a molecular weight of 532.49 g/mol. Its IUPAC name is 4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
PubChem CID66913840
Molecular FormulaC30H20F4N2O3
Molecular Weight532.49 g/mol
Exact Mass532.14
IUPAC Name4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
SMILESCc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C30H20F4N2O3/c1-18-6-2-3-9-23(18)25-16-35-29-24(10-5-11-26(29)30(32,33)34)28(25)19-7-4-8-22(15-19)39-17-20-14-21(36(37)38)12-13-27(20)31/h2-16H,17H2,1H3
InChIKeyFUSGTBDTVGBNNO-UHFFFAOYSA-N
XLogP8.52
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline (CID 66913840) is 4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline is Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2cc([N+](=O)[O-])ccc2F)c1.
What is the InChIKey of 4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline?
The InChIKey is FUSGTBDTVGBNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4N2O3/c1-18-6-2-3-9-23(18)25-16-35-29-24(10-5-11-26(29)30(32,33)34)28(25)19-7-4-8-22(15-19)39-17-20-14-21(36(37)38)12-13-27(20)31/h2-16H,17H2,1H3.
What are the key properties of 4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline?
4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline has a molecular weight of 532.49 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-fluoro-5-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 66913840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).