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

C30H20F4N2O3 — CID 66914148

IUPAC4-[3-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
SMILESCc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C30H20F4N2O3/c1-18-6-2-3-9-22(18)24-16-35-29-23(10-5-11-25(29)30(32,33)34)28(24)20-7-4-8-21(15-20)39-17-19-12-13-26(31)27(14-19)36(37)38/h2-16H,17H2,1H3
InChIKeyKXAOTYPFKVCDGG-UHFFFAOYSA-N
MW532.49 g/mol
LogP8.52
Rot. Bonds6

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

4-[3-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline (PubChem CID 66914148) has the molecular formula C30H20F4N2O3 and a molecular weight of 532.49 g/mol. Its IUPAC name is 4-[3-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
PubChem CID66914148
Molecular FormulaC30H20F4N2O3
Molecular Weight532.49 g/mol
Exact Mass532.14
IUPAC Name4-[3-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
SMILESCc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C30H20F4N2O3/c1-18-6-2-3-9-22(18)24-16-35-29-23(10-5-11-25(29)30(32,33)34)28(24)20-7-4-8-21(15-20)39-17-19-12-13-26(31)27(14-19)36(37)38/h2-16H,17H2,1H3
InChIKeyKXAOTYPFKVCDGG-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-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline (CID 66914148) is 4-[3-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline is Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[3-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline?
The InChIKey is KXAOTYPFKVCDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4N2O3/c1-18-6-2-3-9-22(18)24-16-35-29-23(10-5-11-25(29)30(32,33)34)28(24)20-7-4-8-21(15-20)39-17-19-12-13-26(31)27(14-19)36(37)38/h2-16H,17H2,1H3.
What are the key properties of 4-[3-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline?
4-[3-[(4-fluoro-3-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-[(4-fluoro-3-nitrophenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 66914148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).