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

C24H17F3N2O3 — CID 66913999

IUPAC3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C24H17F3N2O3/c1-15-13-28-23-19(9-5-10-20(23)24(25,26)27)22(15)16-7-4-8-18(12-16)32-14-17-6-2-3-11-21(17)29(30)31/h2-13H,14H2,1H3
InChIKeyBRPOCQDQQZWTHY-UHFFFAOYSA-N
MW438.41 g/mol
LogP6.72
Rot. Bonds5

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

3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 66913999) has the molecular formula C24H17F3N2O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID66913999
Molecular FormulaC24H17F3N2O3
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC Name3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C24H17F3N2O3/c1-15-13-28-23-19(9-5-10-20(23)24(25,26)27)22(15)16-7-4-8-18(12-16)32-14-17-6-2-3-11-21(17)29(30)31/h2-13H,14H2,1H3
InChIKeyBRPOCQDQQZWTHY-UHFFFAOYSA-N
XLogP6.72
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 56.72
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 3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline (CID 66913999) is 3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is BRPOCQDQQZWTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O3/c1-15-13-28-23-19(9-5-10-20(23)24(25,26)27)22(15)16-7-4-8-18(12-16)32-14-17-6-2-3-11-21(17)29(30)31/h2-13H,14H2,1H3.
What are the key properties of 3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 438.41 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 66913999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).